3-hexadecylbenzene-1,2-diamine

C22H40N2 — CID 21486063

IUPAC3-hexadecylbenzene-1,2-diamine
SMILESCCCCCCCCCCCCCCCCc1cccc(N)c1N
InChIInChI=1S/C22H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(23)22(20)24/h16,18-19H,2-15,17,23-24H2,1H3
InChIKeyHXRNLZIAERRCSF-UHFFFAOYSA-N
MW332.58 g/mol
LogP6.87
Rot. Bonds15

About 3-hexadecylbenzene-1,2-diamine

3-hexadecylbenzene-1,2-diamine (PubChem CID 21486063) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 3-hexadecylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-hexadecylbenzene-1,2-diamine
PubChem CID21486063
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name3-hexadecylbenzene-1,2-diamine
SMILESCCCCCCCCCCCCCCCCc1cccc(N)c1N
InChIInChI=1S/C22H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(23)22(20)24/h16,18-19H,2-15,17,23-24H2,1H3
InChIKeyHXRNLZIAERRCSF-UHFFFAOYSA-N
XLogP6.87
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 56.87
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

3-heptylbenzene-1,2-diamine
CID 54294278
2-butyl-6-octylaniline
CID 154074002
2-tetradecylaniline
CID 22218918
4-(2,3-diaminophenyl)butan-1-ol
CID 67906249
2-decylbenzene-1,3-diamine
CID 141061522
2-amino-3-decylbenzoic acid
CID 118902812
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479
3-amino-2-decylphenol
CID 70595254

Frequently Asked Questions

What is the IUPAC name of 3-hexadecylbenzene-1,2-diamine?
The IUPAC name of 3-hexadecylbenzene-1,2-diamine (CID 21486063) is 3-hexadecylbenzene-1,2-diamine.
What is the SMILES notation for 3-hexadecylbenzene-1,2-diamine?
The canonical SMILES for 3-hexadecylbenzene-1,2-diamine is CCCCCCCCCCCCCCCCc1cccc(N)c1N.
What is the InChIKey of 3-hexadecylbenzene-1,2-diamine?
The InChIKey is HXRNLZIAERRCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(23)22(20)24/h16,18-19H,2-15,17,23-24H2,1H3.
What are the key properties of 3-hexadecylbenzene-1,2-diamine?
3-hexadecylbenzene-1,2-diamine has a molecular weight of 332.58 g/mol, XLogP of 6.87, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylbenzene-1,2-diamine is sourced from PubChem (CID 21486063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).