1-phenylheptadecan-1-amine;hydrobromide

C23H42BrN — CID 20538047

IUPAC1-phenylheptadecan-1-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC(N)c1ccccc1
InChIInChI=1S/C23H41N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)22-19-16-15-17-20-22;/h15-17,19-20,23H,2-14,18,21,24H2,1H3;1H
InChIKeyCBKZCDAWYOVNMV-UHFFFAOYSA-N
MW412.50 g/mol
LogP8.14
Rot. Bonds16

About 1-phenylheptadecan-1-amine;hydrobromide

1-phenylheptadecan-1-amine;hydrobromide (PubChem CID 20538047) has the molecular formula C23H42BrN and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-phenylheptadecan-1-amine;hydrobromide.

Molecular Properties

Compound Name1-phenylheptadecan-1-amine;hydrobromide
PubChem CID20538047
Molecular FormulaC23H42BrN
Molecular Weight412.50 g/mol
Exact Mass411.25
IUPAC Name1-phenylheptadecan-1-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC(N)c1ccccc1
InChIInChI=1S/C23H41N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)22-19-16-15-17-20-22;/h15-17,19-20,23H,2-14,18,21,24H2,1H3;1H
InChIKeyCBKZCDAWYOVNMV-UHFFFAOYSA-N
XLogP8.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
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3-methyl-1-phenylundecan-1-amine
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(1R)-1-(4-phenoxyphenyl)hexan-1-amine
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4-(1-aminooctyl)aniline
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1-(4-iodophenyl)heptan-1-amine
CID 115833109
1-pyridin-4-ylnonan-1-amine
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4-(1-aminododecyl)phenol
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Frequently Asked Questions

What is the IUPAC name of 1-phenylheptadecan-1-amine;hydrobromide?
The IUPAC name of 1-phenylheptadecan-1-amine;hydrobromide (CID 20538047) is 1-phenylheptadecan-1-amine;hydrobromide.
What is the SMILES notation for 1-phenylheptadecan-1-amine;hydrobromide?
The canonical SMILES for 1-phenylheptadecan-1-amine;hydrobromide is Br.CCCCCCCCCCCCCCCCC(N)c1ccccc1.
What is the InChIKey of 1-phenylheptadecan-1-amine;hydrobromide?
The InChIKey is CBKZCDAWYOVNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)22-19-16-15-17-20-22;/h15-17,19-20,23H,2-14,18,21,24H2,1H3;1H.
What are the key properties of 1-phenylheptadecan-1-amine;hydrobromide?
1-phenylheptadecan-1-amine;hydrobromide has a molecular weight of 412.50 g/mol, XLogP of 8.14, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylheptadecan-1-amine;hydrobromide is sourced from PubChem (CID 20538047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).