4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine

C17H19N3 — CID 115125054

IUPAC4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1ccc(NCc2cn(C)c3ccccc23)c(N)c1
InChIInChI=1S/C17H19N3/c1-12-7-8-16(15(18)9-12)19-10-13-11-20(2)17-6-4-3-5-14(13)17/h3-9,11,19H,10,18H2,1-2H3
InChIKeyVMEAKTXKQCIGFP-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.68
Rot. Bonds3

About 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine

4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 115125054) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine
PubChem CID115125054
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1ccc(NCc2cn(C)c3ccccc23)c(N)c1
InChIInChI=1S/C17H19N3/c1-12-7-8-16(15(18)9-12)19-10-13-11-20(2)17-6-4-3-5-14(13)17/h3-9,11,19H,10,18H2,1-2H3
InChIKeyVMEAKTXKQCIGFP-UHFFFAOYSA-N
XLogP3.68
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-[(1-methylindol-3-yl)methyl]aniline
CID 107234529
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
3-fluoro-5-methyl-N-[(1-methylindol-3-yl)methyl]aniline
CID 107235875
4-bromo-2,3-dichloro-N-[(1-methylindol-3-yl)methyl]aniline
CID 107787603
4-bromo-3,5-dimethyl-N-[(1-methylindol-3-yl)methyl]aniline
CID 107571918
3-ethyl-1-methyl-N-[(1-methylindol-3-yl)methyl]pyrazol-4-amine
CID 107462367
2-methyl-4-[(1-methylindol-3-yl)methylamino]phenol
CID 107236019
1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 23440273
4-[[(1-methylindol-3-yl)methylamino]methyl]aniline
CID 115212478
4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
CID 115125055
N-methyl-N'-[(1-methylindol-3-yl)methyl]methanediamine
CID 115226846

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine (CID 115125054) is 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine is Cc1ccc(NCc2cn(C)c3ccccc23)c(N)c1.
What is the InChIKey of 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is VMEAKTXKQCIGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-12-7-8-16(15(18)9-12)19-10-13-11-20(2)17-6-4-3-5-14(13)17/h3-9,11,19H,10,18H2,1-2H3.
What are the key properties of 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine?
4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115125054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).