2,3-didodecyl-1-phenylpentadec-2-en-1-amine

C45H83N — CID 18692902

IUPAC2,3-didodecyl-1-phenylpentadec-2-en-1-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)C(N)c1ccccc1
InChIInChI=1S/C45H83N/c1-4-7-10-13-16-19-22-25-28-32-37-42(38-33-29-26-23-20-17-14-11-8-5-2)44(45(46)43-39-34-31-35-40-43)41-36-30-27-24-21-18-15-12-9-6-3/h31,34-35,39-40,45H,4-30,32-33,36-38,41,46H2,1-3H3
InChIKeyJVGDUGRODSNDCX-UHFFFAOYSA-N
MW638.17 g/mol
LogP15.92
Rot. Bonds35

About 2,3-didodecyl-1-phenylpentadec-2-en-1-amine

2,3-didodecyl-1-phenylpentadec-2-en-1-amine (PubChem CID 18692902) has the molecular formula C45H83N and a molecular weight of 638.17 g/mol. Its IUPAC name is 2,3-didodecyl-1-phenylpentadec-2-en-1-amine.

Molecular Properties

Compound Name2,3-didodecyl-1-phenylpentadec-2-en-1-amine
PubChem CID18692902
Molecular FormulaC45H83N
Molecular Weight638.17 g/mol
Exact Mass637.65
IUPAC Name2,3-didodecyl-1-phenylpentadec-2-en-1-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)C(N)c1ccccc1
InChIInChI=1S/C45H83N/c1-4-7-10-13-16-19-22-25-28-32-37-42(38-33-29-26-23-20-17-14-11-8-5-2)44(45(46)43-39-34-31-35-40-43)41-36-30-27-24-21-18-15-12-9-6-3/h31,34-35,39-40,45H,4-30,32-33,36-38,41,46H2,1-3H3
InChIKeyJVGDUGRODSNDCX-UHFFFAOYSA-N
XLogP15.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 515.92
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

1-amino-1-phenylheptan-2-one
CID 116551276
(Z)-4-amino-5-[amino(phenyl)methyl]non-4-enal
CID 156886778
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
1-phenyldecan-1-amine
CID 43175860
N-(2-amino-2-phenylethyl)hexanamide
CID 55225513
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
(2S)-2-amino-N-octan-2-yl-2-phenylacetamide
CID 104897331
cumene;octanoic acid
CID 174815768
2-bromo-1-phenyltridecan-1-amine
CID 175004470
1-amino-2-phenylundecan-3-one
CID 116566909
(1R)-1-phenyloctan-1-ol
CID 12794259
chloromethane;1-phenyltridecan-1-amine
CID 175245788

Frequently Asked Questions

What is the IUPAC name of 2,3-didodecyl-1-phenylpentadec-2-en-1-amine?
The IUPAC name of 2,3-didodecyl-1-phenylpentadec-2-en-1-amine (CID 18692902) is 2,3-didodecyl-1-phenylpentadec-2-en-1-amine.
What is the SMILES notation for 2,3-didodecyl-1-phenylpentadec-2-en-1-amine?
The canonical SMILES for 2,3-didodecyl-1-phenylpentadec-2-en-1-amine is CCCCCCCCCCCCC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)C(N)c1ccccc1.
What is the InChIKey of 2,3-didodecyl-1-phenylpentadec-2-en-1-amine?
The InChIKey is JVGDUGRODSNDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H83N/c1-4-7-10-13-16-19-22-25-28-32-37-42(38-33-29-26-23-20-17-14-11-8-5-2)44(45(46)43-39-34-31-35-40-43)41-36-30-27-24-21-18-15-12-9-6-3/h31,34-35,39-40,45H,4-30,32-33,36-38,41,46H2,1-3H3.
What are the key properties of 2,3-didodecyl-1-phenylpentadec-2-en-1-amine?
2,3-didodecyl-1-phenylpentadec-2-en-1-amine has a molecular weight of 638.17 g/mol, XLogP of 15.92, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didodecyl-1-phenylpentadec-2-en-1-amine is sourced from PubChem (CID 18692902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).