2-decylbenzene-1,3-diamine

C16H28N2 — CID 141061522

IUPAC2-decylbenzene-1,3-diamine
SMILESCCCCCCCCCCc1c(N)cccc1N
InChIInChI=1S/C16H28N2/c1-2-3-4-5-6-7-8-9-11-14-15(17)12-10-13-16(14)18/h10,12-13H,2-9,11,17-18H2,1H3
InChIKeyJECMUEHGAUJPJD-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.53
Rot. Bonds9

About 2-decylbenzene-1,3-diamine

2-decylbenzene-1,3-diamine (PubChem CID 141061522) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-decylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-decylbenzene-1,3-diamine
PubChem CID141061522
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-decylbenzene-1,3-diamine
SMILESCCCCCCCCCCc1c(N)cccc1N
InChIInChI=1S/C16H28N2/c1-2-3-4-5-6-7-8-9-11-14-15(17)12-10-13-16(14)18/h10,12-13H,2-9,11,17-18H2,1H3
InChIKeyJECMUEHGAUJPJD-UHFFFAOYSA-N
XLogP4.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.53
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-amino-2-decylphenol
CID 70595254
2,3-dihexylbenzene-1,4-diamine
CID 18324632
3-hexadecylbenzene-1,2-diamine
CID 21486063
3-heptylbenzene-1,2-diamine
CID 54294278
2-butyl-3-chloroaniline
CID 14012386
2-tetradecylaniline
CID 22218918
2,4-dihexyl-3-methylaniline
CID 174875923
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
10-octylanthracen-9-amine
CID 87887624

Frequently Asked Questions

What is the IUPAC name of 2-decylbenzene-1,3-diamine?
The IUPAC name of 2-decylbenzene-1,3-diamine (CID 141061522) is 2-decylbenzene-1,3-diamine.
What is the SMILES notation for 2-decylbenzene-1,3-diamine?
The canonical SMILES for 2-decylbenzene-1,3-diamine is CCCCCCCCCCc1c(N)cccc1N.
What is the InChIKey of 2-decylbenzene-1,3-diamine?
The InChIKey is JECMUEHGAUJPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-2-3-4-5-6-7-8-9-11-14-15(17)12-10-13-16(14)18/h10,12-13H,2-9,11,17-18H2,1H3.
What are the key properties of 2-decylbenzene-1,3-diamine?
2-decylbenzene-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylbenzene-1,3-diamine is sourced from PubChem (CID 141061522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).