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

C17H19N3 — CID 115125055

IUPAC4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1ccc(NCc2c(C)[nH]c3ccccc23)c(N)c1
InChIInChI=1S/C17H19N3/c1-11-7-8-17(15(18)9-11)19-10-14-12(2)20-16-6-4-3-5-13(14)16/h3-9,19-20H,10,18H2,1-2H3
InChIKeyGAQORXRTLSYSMH-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.98
Rot. Bonds3

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

4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 115125055) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
PubChem CID115125055
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1ccc(NCc2c(C)[nH]c3ccccc23)c(N)c1
InChIInChI=1S/C17H19N3/c1-11-7-8-17(15(18)9-11)19-10-14-12(2)20-16-6-4-3-5-13(14)16/h3-9,19-20H,10,18H2,1-2H3
InChIKeyGAQORXRTLSYSMH-UHFFFAOYSA-N
XLogP3.98
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
CID 115124154
1-N-[(2-ethylphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 64682149
2,2-dimethyl-N'-[(2-methyl-1H-indol-3-yl)methyl]propane-1,3-diamine
CID 115200029
1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 43952970
4-methyl-1-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine
CID 115125054
1-N-(furan-2-ylmethyl)-4-methylbenzene-1,2-diamine
CID 43349415
N-methyl-N'-[(2-methyl-1H-indol-3-yl)methyl]ethane-1,2-diamine
CID 115195851
3-ethyl-2-methyl-1H-indole;propane
CID 156727003
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 23440273
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine (CID 115125055) is 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine is Cc1ccc(NCc2c(C)[nH]c3ccccc23)c(N)c1.
What is the InChIKey of 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is GAQORXRTLSYSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-11-7-8-17(15(18)9-11)19-10-14-12(2)20-16-6-4-3-5-13(14)16/h3-9,19-20H,10,18H2,1-2H3.
What are the key properties of 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine?
4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115125055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).