Benzyl(4-heptyloxyphenyl)amine

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Basic information

CAS: 400858-58-4
Standard SMILES: CCCCCCCOc1ccc(NCc2ccccc2)cc1
InChIKey: JZWDYQPNEXWEQN-UHFFFAOYSA-N
Molecular formula: C20H27NO
Average molar mass: 297.4 g/mol
Monoisotopic mass: 297.20926449

Names & identifiers

Preferred name: Benzyl(4-heptyloxyphenyl)amine
IUPAC: N-benzyl-4-heptoxyaniline

Names & synonyms

benzyl(4-heptyloxyphenyl)amineSCHEMBL855997N-Benzyl-4-(heptyloxy)anilineJZWDYQPNEXWEQN-UHFFFAOYSA-NDTXSID901272748400858-58-4N-[4-(Heptyloxy)phenyl]benzenemethanamine

Database identifiers

CAS: 400858-58-4
PubChem CID: 21957930
DTXSID: DTXSID901272748

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 21.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 10
Heavy atoms: 22
Formal charge: 0
Complexity: 254

Related reactions

2 records

New reaction record

HRID 158110As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 2213608As reactantuspto-grants-2006_09

Compound notes

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