1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine

C14H18N4 — CID 23440273

IUPAC1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
SMILESCc1ccc(NCc2cc(N)ccc2N)c(N)c1
InChIInChI=1S/C14H18N4/c1-9-2-5-14(13(17)6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7,18H,8,15-17H2,1H3
InChIKeyPAMGQFRKKBSOOJ-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.35
Rot. Bonds3

About 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine

1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine (PubChem CID 23440273) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
PubChem CID23440273
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
SMILESCc1ccc(NCc2cc(N)ccc2N)c(N)c1
InChIInChI=1S/C14H18N4/c1-9-2-5-14(13(17)6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7,18H,8,15-17H2,1H3
InChIKeyPAMGQFRKKBSOOJ-UHFFFAOYSA-N
XLogP2.35
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoanilino)methyl]benzene-1,4-diamine
CID 22662379
1-N-[(2-ethylphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 64682149
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
1-N-(furan-2-ylmethyl)-4-methylbenzene-1,2-diamine
CID 43349415
1-N-(methoxymethyl)-4-methylbenzene-1,2-diamine
CID 174946886
1-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 112668204
4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine
CID 115125054
4-methyl-1-N-(1,2-oxazol-5-ylmethyl)benzene-1,2-diamine
CID 106414484
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509
N-[(2-aminophenyl)methyl]-2,5-dimethylaniline
CID 66387234
2-N-[(2,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115124442
2-[2-amino-3-[(2,5-diaminophenyl)methylamino]phenyl]ethanol
CID 23440231

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine (CID 23440273) is 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine is Cc1ccc(NCc2cc(N)ccc2N)c(N)c1.
What is the InChIKey of 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine?
The InChIKey is PAMGQFRKKBSOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-9-2-5-14(13(17)6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7,18H,8,15-17H2,1H3.
What are the key properties of 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine?
1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine has a molecular weight of 242.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 23440273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).