N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine

C24H45N — CID 71155898

IUPACN-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCCCCCCCCCCCNC1=CC(C)C(C)C=C1
InChIInChI=1S/C24H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-24-19-18-22(2)23(3)21-24/h18-19,21-23,25H,4-17,20H2,1-3H3
InChIKeyZLVUSOXSYQAOFG-UHFFFAOYSA-N
MW347.63 g/mol
LogP7.78
Rot. Bonds16

About N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine

N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 71155898) has the molecular formula C24H45N and a molecular weight of 347.63 g/mol. Its IUPAC name is N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID71155898
Molecular FormulaC24H45N
Molecular Weight347.63 g/mol
Exact Mass347.36
IUPAC NameN-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCCCCCCCCCCCNC1=CC(C)C(C)C=C1
InChIInChI=1S/C24H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-24-19-18-22(2)23(3)21-24/h18-19,21-23,25H,4-17,20H2,1-3H3
InChIKeyZLVUSOXSYQAOFG-UHFFFAOYSA-N
XLogP7.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.63
LogP ≤ 57.78
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

4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione
CID 146457151
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
N-nonadecylaniline
CID 54509054
4-fluoro-N-heptylaniline
CID 43129312
4-methyl-N-octylaniline
CID 11816856
N-heptylaniline;hydrate
CID 174886464
2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
CID 132917339
2-(docosylamino)cyclohexa-2,5-diene-1,4-dione
CID 146453650
4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine
CID 154255441
N-iodooctan-1-amine
CID 90266346
4-N,6-N-dihexylpyrimidine-4,6-diamine
CID 2747970
N-hexylcyclopenta-2,4-dien-1-amine
CID 101264535

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine (CID 71155898) is N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine is CCCCCCCCCCCCCCCCNC1=CC(C)C(C)C=C1.
What is the InChIKey of N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is ZLVUSOXSYQAOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-24-19-18-22(2)23(3)21-24/h18-19,21-23,25H,4-17,20H2,1-3H3.
What are the key properties of N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine?
N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 347.63 g/mol, XLogP of 7.78, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 71155898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).