4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine

C17H23N3 — CID 62910733

IUPAC4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine
SMILESCc1ccc(NCCCN(C)c2ccccc2)cc1N
InChIInChI=1S/C17H23N3/c1-14-9-10-15(13-17(14)18)19-11-6-12-20(2)16-7-4-3-5-8-16/h3-5,7-10,13,19H,6,11-12,18H2,1-2H3
InChIKeyGSQYCHVREWBQTO-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.52
Rot. Bonds6

About 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine

4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine (PubChem CID 62910733) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine
PubChem CID62910733
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine
SMILESCc1ccc(NCCCN(C)c2ccccc2)cc1N
InChIInChI=1S/C17H23N3/c1-14-9-10-15(13-17(14)18)19-11-6-12-20(2)16-7-4-3-5-8-16/h3-5,7-10,13,19H,6,11-12,18H2,1-2H3
InChIKeyGSQYCHVREWBQTO-UHFFFAOYSA-N
XLogP3.52
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
CID 62910379
5-methyl-3-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine
CID 115980597
2-methyl-4-N-[3-(N-methylanilino)propyl]-1H-imidazole-4,5-diamine
CID 55012088
ethane;N'-methyl-N,N'-diphenylethane-1,2-diamine
CID 142921032
N'-methyl-N-(6-methylpyrimidin-4-yl)-N'-phenylpropane-1,3-diamine
CID 61226497
N-(3,6-dimethylpyrazin-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 60631387
1-N-[3-(dimethylamino)propyl]-1-N,4-dimethylbenzene-1,3-diamine
CID 63694283
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
5-fluoro-2-methyl-N-[3-(N-methylanilino)propyl]benzenesulfonamide
CID 39622537
N-(6-hydrazinylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 80932869
3-N-[3-(N-methylanilino)propyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276224

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine (CID 62910733) is 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine is Cc1ccc(NCCCN(C)c2ccccc2)cc1N.
What is the InChIKey of 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine?
The InChIKey is GSQYCHVREWBQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-14-9-10-15(13-17(14)18)19-11-6-12-20(2)16-7-4-3-5-8-16/h3-5,7-10,13,19H,6,11-12,18H2,1-2H3.
What are the key properties of 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine?
4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine has a molecular weight of 269.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine is sourced from PubChem (CID 62910733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).