5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine

C14H17N3 — CID 3020827

IUPAC5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cc(Cc2ccc(N)cc2)cc1N
InChIInChI=1S/C14H17N3/c1-9-13(16)7-11(8-14(9)17)6-10-2-4-12(15)5-3-10/h2-5,7-8H,6,15-17H2,1H3
InChIKeySJRPHAACXLIGMI-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.33
Rot. Bonds2

About 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine

5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine (PubChem CID 3020827) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
PubChem CID3020827
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cc(Cc2ccc(N)cc2)cc1N
InChIInChI=1S/C14H17N3/c1-9-13(16)7-11(8-14(9)17)6-10-2-4-12(15)5-3-10/h2-5,7-8H,6,15-17H2,1H3
InChIKeySJRPHAACXLIGMI-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline
CID 22919880
4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline
CID 22920921
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
5-[(4-aminophenyl)methyl]benzene-1,2,3-triol
CID 138643484
4-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 39243567

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine?
The IUPAC name of 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine (CID 3020827) is 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine?
The canonical SMILES for 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine is Cc1c(N)cc(Cc2ccc(N)cc2)cc1N.
What is the InChIKey of 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine?
The InChIKey is SJRPHAACXLIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-9-13(16)7-11(8-14(9)17)6-10-2-4-12(15)5-3-10/h2-5,7-8H,6,15-17H2,1H3.
What are the key properties of 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine?
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine has a molecular weight of 227.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 3020827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).