2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine

C9H15N3 — CID 23104425

IUPAC2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine
SMILESCc1ccc(N)c(NCCN)c1
InChIInChI=1S/C9H15N3/c1-7-2-3-8(11)9(6-7)12-5-4-10/h2-3,6,12H,4-5,10-11H2,1H3
InChIKeyJKFMWMAAYLKCNK-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.95
Rot. Bonds3

About 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine

2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine (PubChem CID 23104425) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine
PubChem CID23104425
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine
SMILESCc1ccc(N)c(NCCN)c1
InChIInChI=1S/C9H15N3/c1-7-2-3-8(11)9(6-7)12-5-4-10/h2-3,6,12H,4-5,10-11H2,1H3
InChIKeyJKFMWMAAYLKCNK-UHFFFAOYSA-N
XLogP0.95
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-N-propylbenzene-1,2-diamine
CID 58056820
N'-(2,5-dimethylphenyl)ethane-1,2-diamine
CID 12666397
2-N-(2-aminoethyl)benzene-1,2,4-triamine
CID 57040010
N'-(2-chloro-4-methylphenyl)ethane-1,2-diamine
CID 82504176
5-(2-amino-5-methylanilino)pentanamide
CID 106234008
4-(2-amino-5-methylanilino)-1-methoxybutan-2-ol
CID 106243145
2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126354
4-methyl-2-N-(2,2,4-trimethylpentyl)benzene-1,2-diamine
CID 115126464
4-methyl-2-N-[2-methyl-2-(2-methylphenyl)propyl]benzene-1,2-diamine
CID 115126473
N'-(2,6-dimethylquinolin-4-yl)ethane-1,2-diamine
CID 3132199
2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
CID 115126408
4-[(2-amino-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120121

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine (CID 23104425) is 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine is Cc1ccc(N)c(NCCN)c1.
What is the InChIKey of 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine?
The InChIKey is JKFMWMAAYLKCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7-2-3-8(11)9(6-7)12-5-4-10/h2-3,6,12H,4-5,10-11H2,1H3.
What are the key properties of 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine?
2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine has a molecular weight of 165.24 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 23104425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).