3-N-heptan-2-yl-2-methylbenzene-1,3-diamine

C14H24N2 — CID 63076426

IUPAC3-N-heptan-2-yl-2-methylbenzene-1,3-diamine
SMILESCCCCCC(C)Nc1cccc(N)c1C
InChIInChI=1S/C14H24N2/c1-4-5-6-8-11(2)16-14-10-7-9-13(15)12(14)3/h7,9-11,16H,4-6,8,15H2,1-3H3
InChIKeyXGBBAQHLNJTGOU-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.96
Rot. Bonds6

About 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine

3-N-heptan-2-yl-2-methylbenzene-1,3-diamine (PubChem CID 63076426) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-heptan-2-yl-2-methylbenzene-1,3-diamine
PubChem CID63076426
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name3-N-heptan-2-yl-2-methylbenzene-1,3-diamine
SMILESCCCCCC(C)Nc1cccc(N)c1C
InChIInChI=1S/C14H24N2/c1-4-5-6-8-11(2)16-14-10-7-9-13(15)12(14)3/h7,9-11,16H,4-6,8,15H2,1-3H3
InChIKeyXGBBAQHLNJTGOU-UHFFFAOYSA-N
XLogP3.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.96
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

2,3-dimethyl-N-nonan-2-ylaniline
CID 43129897
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
N,2-dimethyl-3-(nonan-2-ylamino)benzamide
CID 43734562
4-N-heptan-2-ylquinoline-4,8-diamine
CID 83060293
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
2-bromo-N-nonan-2-ylaniline
CID 43129843
6-N-heptan-2-ylquinoline-5,6-diamine
CID 61464313
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
[2-(heptan-2-ylamino)phenyl]methanol
CID 43743067
2-N-octan-2-ylpyridine-2,3-diamine
CID 61476406
3-fluoro-2-iodo-N-octan-2-ylaniline
CID 114258341
1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine
CID 91203027

Frequently Asked Questions

What is the IUPAC name of 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine (CID 63076426) is 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine is CCCCCC(C)Nc1cccc(N)c1C.
What is the InChIKey of 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine?
The InChIKey is XGBBAQHLNJTGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-4-5-6-8-11(2)16-14-10-7-9-13(15)12(14)3/h7,9-11,16H,4-6,8,15H2,1-3H3.
What are the key properties of 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine?
3-N-heptan-2-yl-2-methylbenzene-1,3-diamine has a molecular weight of 220.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-heptan-2-yl-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 63076426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).