3,8-dimethyl-1,7-diphenylhexadecan-8-amine

C30H47N — CID 70470413

IUPAC3,8-dimethyl-1,7-diphenylhexadecan-8-amine
SMILESCCCCCCCCC(C)(N)C(CCCC(C)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H47N/c1-4-5-6-7-8-15-25-30(3,31)29(28-20-13-10-14-21-28)22-16-17-26(2)23-24-27-18-11-9-12-19-27/h9-14,18-21,26,29H,4-8,15-17,22-25,31H2,1-3H3
InChIKeyNIOIDCKLBVLCHU-UHFFFAOYSA-N
MW421.71 g/mol
LogP8.68
Rot. Bonds16

About 3,8-dimethyl-1,7-diphenylhexadecan-8-amine

3,8-dimethyl-1,7-diphenylhexadecan-8-amine (PubChem CID 70470413) has the molecular formula C30H47N and a molecular weight of 421.71 g/mol. Its IUPAC name is 3,8-dimethyl-1,7-diphenylhexadecan-8-amine.

Molecular Properties

Compound Name3,8-dimethyl-1,7-diphenylhexadecan-8-amine
PubChem CID70470413
Molecular FormulaC30H47N
Molecular Weight421.71 g/mol
Exact Mass421.37
IUPAC Name3,8-dimethyl-1,7-diphenylhexadecan-8-amine
SMILESCCCCCCCCC(C)(N)C(CCCC(C)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H47N/c1-4-5-6-7-8-15-25-30(3,31)29(28-20-13-10-14-21-28)22-16-17-26(2)23-24-27-18-11-9-12-19-27/h9-14,18-21,26,29H,4-8,15-17,22-25,31H2,1-3H3
InChIKeyNIOIDCKLBVLCHU-UHFFFAOYSA-N
XLogP8.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 58.68
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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CID 174465183
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CID 57171875
1,1,2-triphenyltetradecan-1-amine
CID 87776795
3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
CID 173426899
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
2,2-dichloroundecan-3-ylbenzene
CID 151571814
3,3-dimethyltetradecylbenzene
CID 141108755
(2,2-dimethyl-1-phenylheptan-3-yl)benzene
CID 173376871
8-(1-phenylpropyl)pentadecan-8-ol
CID 134906373
(1-chloro-1,1-diphenyldocosan-2-yl)benzene
CID 88670042
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1,7-diphenylhexadecan-8-amine?
The IUPAC name of 3,8-dimethyl-1,7-diphenylhexadecan-8-amine (CID 70470413) is 3,8-dimethyl-1,7-diphenylhexadecan-8-amine.
What is the SMILES notation for 3,8-dimethyl-1,7-diphenylhexadecan-8-amine?
The canonical SMILES for 3,8-dimethyl-1,7-diphenylhexadecan-8-amine is CCCCCCCCC(C)(N)C(CCCC(C)CCc1ccccc1)c1ccccc1.
What is the InChIKey of 3,8-dimethyl-1,7-diphenylhexadecan-8-amine?
The InChIKey is NIOIDCKLBVLCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N/c1-4-5-6-7-8-15-25-30(3,31)29(28-20-13-10-14-21-28)22-16-17-26(2)23-24-27-18-11-9-12-19-27/h9-14,18-21,26,29H,4-8,15-17,22-25,31H2,1-3H3.
What are the key properties of 3,8-dimethyl-1,7-diphenylhexadecan-8-amine?
3,8-dimethyl-1,7-diphenylhexadecan-8-amine has a molecular weight of 421.71 g/mol, XLogP of 8.68, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1,7-diphenylhexadecan-8-amine is sourced from PubChem (CID 70470413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).