3-heptylbenzene-1,2-diamine

C13H22N2 — CID 54294278

IUPAC3-heptylbenzene-1,2-diamine
SMILESCCCCCCCc1cccc(N)c1N
InChIInChI=1S/C13H22N2/c1-2-3-4-5-6-8-11-9-7-10-12(14)13(11)15/h7,9-10H,2-6,8,14-15H2,1H3
InChIKeyRZRQZZMIKCWUKL-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.36
Rot. Bonds6

About 3-heptylbenzene-1,2-diamine

3-heptylbenzene-1,2-diamine (PubChem CID 54294278) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-heptylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-heptylbenzene-1,2-diamine
PubChem CID54294278
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-heptylbenzene-1,2-diamine
SMILESCCCCCCCc1cccc(N)c1N
InChIInChI=1S/C13H22N2/c1-2-3-4-5-6-8-11-9-7-10-12(14)13(11)15/h7,9-10H,2-6,8,14-15H2,1H3
InChIKeyRZRQZZMIKCWUKL-UHFFFAOYSA-N
XLogP3.36
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.36
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-hexadecylbenzene-1,2-diamine
CID 21486063
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-heptylbenzene-1,2-diamine?
The IUPAC name of 3-heptylbenzene-1,2-diamine (CID 54294278) is 3-heptylbenzene-1,2-diamine.
What is the SMILES notation for 3-heptylbenzene-1,2-diamine?
The canonical SMILES for 3-heptylbenzene-1,2-diamine is CCCCCCCc1cccc(N)c1N.
What is the InChIKey of 3-heptylbenzene-1,2-diamine?
The InChIKey is RZRQZZMIKCWUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-2-3-4-5-6-8-11-9-7-10-12(14)13(11)15/h7,9-10H,2-6,8,14-15H2,1H3.
What are the key properties of 3-heptylbenzene-1,2-diamine?
3-heptylbenzene-1,2-diamine has a molecular weight of 206.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylbenzene-1,2-diamine is sourced from PubChem (CID 54294278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).