5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine

C14H17N3 — CID 54211111

IUPAC5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine
SMILESCc1c(N)cc(N)cc1C(N)c1ccccc1
InChIInChI=1S/C14H17N3/c1-9-12(7-11(15)8-13(9)16)14(17)10-5-3-2-4-6-10/h2-8,14H,15-17H2,1H3
InChIKeyPVZZUUKYYFSERW-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.21
Rot. Bonds2

About 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine

5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine (PubChem CID 54211111) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine
PubChem CID54211111
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine
SMILESCc1c(N)cc(N)cc1C(N)c1ccccc1
InChIInChI=1S/C14H17N3/c1-9-12(7-11(15)8-13(9)16)14(17)10-5-3-2-4-6-10/h2-8,14H,15-17H2,1H3
InChIKeyPVZZUUKYYFSERW-UHFFFAOYSA-N
XLogP2.21
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine
CID 11045838
(2-methylphenyl)-phenylmethanamine
CID 15254157
4-methyl-5-phenylbenzene-1,3-diamine
CID 19849980
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
2-[amino-(3-methylphenyl)methyl]aniline
CID 118675282
diphenylmethanamine;methanethiol
CID 143873840
(2-chloro-5-methylphenyl)-phenylmethanamine;hydrochloride
CID 167531061
5-(aminomethyl)-2-[amino(phenyl)methyl]aniline
CID 151866385
4-(1-phenylpropyl)benzene-1,3-diamine
CID 19849951
5-[(R)-amino(phenyl)methyl]-N,6-dimethylpyridin-2-amine
CID 124502252
(4-methyl-2-pyridinyl)-phenylmethanamine
CID 571849
(S)-cyclopenta-1,3-dien-1-yl(phenyl)methanamine
CID 12637323

Frequently Asked Questions

What is the IUPAC name of 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine (CID 54211111) is 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine is Cc1c(N)cc(N)cc1C(N)c1ccccc1.
What is the InChIKey of 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine?
The InChIKey is PVZZUUKYYFSERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-9-12(7-11(15)8-13(9)16)14(17)10-5-3-2-4-6-10/h2-8,14H,15-17H2,1H3.
What are the key properties of 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine?
5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine has a molecular weight of 227.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 54211111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).