3-N-octadecylbenzene-1,3-diamine

C24H44N2 — CID 154090035

IUPAC3-N-octadecylbenzene-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCNc1cccc(N)c1
InChIInChI=1S/C24H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-24-20-18-19-23(25)22-24/h18-20,22,26H,2-17,21,25H2,1H3
InChIKeySWPKZTYBYGFCGI-UHFFFAOYSA-N
MW360.63 g/mol
LogP7.94
Rot. Bonds18

About 3-N-octadecylbenzene-1,3-diamine

3-N-octadecylbenzene-1,3-diamine (PubChem CID 154090035) has the molecular formula C24H44N2 and a molecular weight of 360.63 g/mol. Its IUPAC name is 3-N-octadecylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-octadecylbenzene-1,3-diamine
PubChem CID154090035
Molecular FormulaC24H44N2
Molecular Weight360.63 g/mol
Exact Mass360.35
IUPAC Name3-N-octadecylbenzene-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCNc1cccc(N)c1
InChIInChI=1S/C24H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-24-20-18-19-23(25)22-24/h18-20,22,26H,2-17,21,25H2,1H3
InChIKeySWPKZTYBYGFCGI-UHFFFAOYSA-N
XLogP7.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
3-N-[3-(3-aminoanilino)propyl]benzene-1,3-diamine
CID 12040476
3-bromo-N-octylaniline
CID 43129310
3-N-(5-phenylpentyl)benzene-1,3-diamine
CID 59708329
1-N-methyl-3-N-pentylbenzene-1,3-diamine
CID 117027123
N-hexyl-3-methoxyaniline
CID 15500485
N-nonadecylaniline
CID 54509054
N-dodecyl-3-methylsulfanylaniline
CID 63489797
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptylaniline;hydrate
CID 174886464
3-butoxy-N-octylaniline
CID 54800685

Frequently Asked Questions

What is the IUPAC name of 3-N-octadecylbenzene-1,3-diamine?
The IUPAC name of 3-N-octadecylbenzene-1,3-diamine (CID 154090035) is 3-N-octadecylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-octadecylbenzene-1,3-diamine?
The canonical SMILES for 3-N-octadecylbenzene-1,3-diamine is CCCCCCCCCCCCCCCCCCNc1cccc(N)c1.
What is the InChIKey of 3-N-octadecylbenzene-1,3-diamine?
The InChIKey is SWPKZTYBYGFCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-24-20-18-19-23(25)22-24/h18-20,22,26H,2-17,21,25H2,1H3.
What are the key properties of 3-N-octadecylbenzene-1,3-diamine?
3-N-octadecylbenzene-1,3-diamine has a molecular weight of 360.63 g/mol, XLogP of 7.94, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-octadecylbenzene-1,3-diamine is sourced from PubChem (CID 154090035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).