3-hexadecyl-2-phenylnonadecan-1-amine

C41H77N — CID 175285044

IUPAC3-hexadecyl-2-phenylnonadecan-1-amine
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(CN)c1ccccc1
InChIInChI=1S/C41H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-39(41(38-42)40-36-32-29-33-37-40)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33,36-37,39,41H,3-28,30-31,34-35,38,42H2,1-2H3
InChIKeyZUHBBWKTTGDOJU-UHFFFAOYSA-N
MW584.07 g/mol
LogP14.09
Rot. Bonds33

About 3-hexadecyl-2-phenylnonadecan-1-amine

3-hexadecyl-2-phenylnonadecan-1-amine (PubChem CID 175285044) has the molecular formula C41H77N and a molecular weight of 584.07 g/mol. Its IUPAC name is 3-hexadecyl-2-phenylnonadecan-1-amine.

Molecular Properties

Compound Name3-hexadecyl-2-phenylnonadecan-1-amine
PubChem CID175285044
Molecular FormulaC41H77N
Molecular Weight584.07 g/mol
Exact Mass583.61
IUPAC Name3-hexadecyl-2-phenylnonadecan-1-amine
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(CN)c1ccccc1
InChIInChI=1S/C41H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-39(41(38-42)40-36-32-29-33-37-40)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33,36-37,39,41H,3-28,30-31,34-35,38,42H2,1-2H3
InChIKeyZUHBBWKTTGDOJU-UHFFFAOYSA-N
XLogP14.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 514.09
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

2-phenylundecan-1-amine
CID 57256894
1-phenyldecan-1-amine
CID 43175860
[(1S)-1-phenyldecyl]hydrazine
CID 124596381
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
(1R,2R)-2-(aminomethyl)-1-phenylhexan-1-ol
CID 10774706
2-bromo-1-phenyltridecan-1-amine
CID 175004470
(1R)-1-phenyloctan-1-ol
CID 12794259
5-methylundecan-6-ylbenzene
CID 173025924
chloromethane;1-phenyltridecan-1-amine
CID 175245788
1-ethoxydecylbenzene
CID 71423896

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-phenylnonadecan-1-amine?
The IUPAC name of 3-hexadecyl-2-phenylnonadecan-1-amine (CID 175285044) is 3-hexadecyl-2-phenylnonadecan-1-amine.
What is the SMILES notation for 3-hexadecyl-2-phenylnonadecan-1-amine?
The canonical SMILES for 3-hexadecyl-2-phenylnonadecan-1-amine is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(CN)c1ccccc1.
What is the InChIKey of 3-hexadecyl-2-phenylnonadecan-1-amine?
The InChIKey is ZUHBBWKTTGDOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-39(41(38-42)40-36-32-29-33-37-40)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33,36-37,39,41H,3-28,30-31,34-35,38,42H2,1-2H3.
What are the key properties of 3-hexadecyl-2-phenylnonadecan-1-amine?
3-hexadecyl-2-phenylnonadecan-1-amine has a molecular weight of 584.07 g/mol, XLogP of 14.09, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-2-phenylnonadecan-1-amine is sourced from PubChem (CID 175285044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).