1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine

C12H16N4 — CID 65231042

IUPAC1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine
SMILESCc1ccc(NCCc2cnc[nH]2)c(N)c1
InChIInChI=1S/C12H16N4/c1-9-2-3-12(11(13)6-9)15-5-4-10-7-14-8-16-10/h2-3,6-8,15H,4-5,13H2,1H3,(H,14,16)
InChIKeyAVGKNKPIJMOQQS-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.95
Rot. Bonds4

About 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine

1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine (PubChem CID 65231042) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine
PubChem CID65231042
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine
SMILESCc1ccc(NCCc2cnc[nH]2)c(N)c1
InChIInChI=1S/C12H16N4/c1-9-2-3-12(11(13)6-9)15-5-4-10-7-14-8-16-10/h2-3,6-8,15H,4-5,13H2,1H3,(H,14,16)
InChIKeyAVGKNKPIJMOQQS-UHFFFAOYSA-N
XLogP1.95
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.95
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

2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile
CID 107931307
1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride
CID 163329394
1-N-[3-[dimethoxy(methyl)silyl]propyl]-4-methylbenzene-1,2-diamine
CID 54377265
6-(aminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine
CID 56711259
4-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 60918123
1-N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
CID 106259841
1-N-[2-(cyclohexen-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 107845952
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
CID 102713482
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylpyridin-2-amine
CID 79718614
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide
CID 65230879
4-N-[2-(4-aminophenyl)ethyl]-6-N-ethyl-2-N-[2-(1H-imidazol-5-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 171061588
2-(2-amino-4-methylanilino)acetic acid
CID 62253680

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine (CID 65231042) is 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine is Cc1ccc(NCCc2cnc[nH]2)c(N)c1.
What is the InChIKey of 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine?
The InChIKey is AVGKNKPIJMOQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-9-2-3-12(11(13)6-9)15-5-4-10-7-14-8-16-10/h2-3,6-8,15H,4-5,13H2,1H3,(H,14,16).
What are the key properties of 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine?
1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine has a molecular weight of 216.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 65231042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).