4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile

C14H19N3 — CID 54934036

IUPAC4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NCCCNC1CC1
InChIInChI=1S/C14H19N3/c1-11-9-12(10-15)3-6-14(11)17-8-2-7-16-13-4-5-13/h3,6,9,13,16-17H,2,4-5,7-8H2,1H3
InChIKeyOIQVWGRALMVQDS-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.42
Rot. Bonds6

About 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile

4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile (PubChem CID 54934036) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
PubChem CID54934036
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NCCCNC1CC1
InChIInChI=1S/C14H19N3/c1-11-9-12(10-15)3-6-14(11)17-8-2-7-16-13-4-5-13/h3,6,9,13,16-17H,2,4-5,7-8H2,1H3
InChIKeyOIQVWGRALMVQDS-UHFFFAOYSA-N
XLogP2.42
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 55181973
3-methyl-4-(2-methylsulfanylethylamino)benzonitrile
CID 63965457
4-[3-(cyclopropylamino)propylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 81052089
7-(4-cyano-2-methylanilino)heptanoic acid
CID 54934556
4-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile
CID 60929293
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795
3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
CID 60930131
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
3-methyl-4-(methylamino)benzonitrile
CID 23343732
4-[2-(2-fluorophenyl)ethylamino]-3-methylbenzonitrile
CID 54934414
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 54934509

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile?
The IUPAC name of 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile (CID 54934036) is 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile?
The canonical SMILES for 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1NCCCNC1CC1.
What is the InChIKey of 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile?
The InChIKey is OIQVWGRALMVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-9-12(10-15)3-6-14(11)17-8-2-7-16-13-4-5-13/h3,6,9,13,16-17H,2,4-5,7-8H2,1H3.
What are the key properties of 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile?
4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile is sourced from PubChem (CID 54934036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).