3-benzyl-3-ethenyl-2-methylheptadecan-2-amine

C27H47N — CID 69022201

IUPAC3-benzyl-3-ethenyl-2-methylheptadecan-2-amine
SMILESC=CC(CCCCCCCCCCCCCC)(Cc1ccccc1)C(C)(C)N
InChIInChI=1S/C27H47N/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-27(6-2,26(3,4)28)24-25-21-18-17-19-22-25/h6,17-19,21-22H,2,5,7-16,20,23-24,28H2,1,3-4H3
InChIKeyGVDAQGZOUQRMAK-UHFFFAOYSA-N
MW385.68 g/mol
LogP8.23
Rot. Bonds17

About 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine

3-benzyl-3-ethenyl-2-methylheptadecan-2-amine (PubChem CID 69022201) has the molecular formula C27H47N and a molecular weight of 385.68 g/mol. Its IUPAC name is 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine.

Molecular Properties

Compound Name3-benzyl-3-ethenyl-2-methylheptadecan-2-amine
PubChem CID69022201
Molecular FormulaC27H47N
Molecular Weight385.68 g/mol
Exact Mass385.37
IUPAC Name3-benzyl-3-ethenyl-2-methylheptadecan-2-amine
SMILESC=CC(CCCCCCCCCCCCCC)(Cc1ccccc1)C(C)(C)N
InChIInChI=1S/C27H47N/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-27(6-2,26(3,4)28)24-25-21-18-17-19-22-25/h6,17-19,21-22H,2,5,7-16,20,23-24,28H2,1,3-4H3
InChIKeyGVDAQGZOUQRMAK-UHFFFAOYSA-N
XLogP8.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzylhept-1-en-3-amine
CID 174302604
1,2-diphenylbut-3-en-2-yl(trihexyl)azanium
CID 88769389
2,2-diethylundecylbenzene
CID 151975771
(2-chloro-2-nonyldodecyl)benzene
CID 142488701
8-benzylpentadecan-8-ol
CID 13016086
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene
CID 141409115
2-phenyldecan-2-amine
CID 63408050
4-amino-3-benzyl-4-methylpent-1-en-3-ol;hydrochloride
CID 173170134
2-methyl-3,3-diphenylnonadecan-2-amine;hydrobromide
CID 175600544
1,1-diphenyldodecan-1-amine
CID 19925745
3,3-dimethyltetradecylbenzene
CID 141108755

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine?
The IUPAC name of 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine (CID 69022201) is 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine.
What is the SMILES notation for 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine?
The canonical SMILES for 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine is C=CC(CCCCCCCCCCCCCC)(Cc1ccccc1)C(C)(C)N.
What is the InChIKey of 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine?
The InChIKey is GVDAQGZOUQRMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-27(6-2,26(3,4)28)24-25-21-18-17-19-22-25/h6,17-19,21-22H,2,5,7-16,20,23-24,28H2,1,3-4H3.
What are the key properties of 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine?
3-benzyl-3-ethenyl-2-methylheptadecan-2-amine has a molecular weight of 385.68 g/mol, XLogP of 8.23, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-ethenyl-2-methylheptadecan-2-amine is sourced from PubChem (CID 69022201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).