3-(4-chloro-3-methylanilino)propanenitrile

C10H11ClN2 — CID 3555171

IUPAC3-(4-chloro-3-methylanilino)propanenitrile
SMILESCc1cc(NCCC#N)ccc1Cl
InChIInChI=1S/C10H11ClN2/c1-8-7-9(3-4-10(8)11)13-6-2-5-12/h3-4,7,13H,2,6H2,1H3
InChIKeyKIOJOCJCZLFRCQ-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.97
Rot. Bonds3

About 3-(4-chloro-3-methylanilino)propanenitrile

3-(4-chloro-3-methylanilino)propanenitrile (PubChem CID 3555171) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 3-(4-chloro-3-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-chloro-3-methylanilino)propanenitrile
PubChem CID3555171
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name3-(4-chloro-3-methylanilino)propanenitrile
SMILESCc1cc(NCCC#N)ccc1Cl
InChIInChI=1S/C10H11ClN2/c1-8-7-9(3-4-10(8)11)13-6-2-5-12/h3-4,7,13H,2,6H2,1H3
InChIKeyKIOJOCJCZLFRCQ-UHFFFAOYSA-N
XLogP2.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylanilino)propanenitrile?
The IUPAC name of 3-(4-chloro-3-methylanilino)propanenitrile (CID 3555171) is 3-(4-chloro-3-methylanilino)propanenitrile.
What is the SMILES notation for 3-(4-chloro-3-methylanilino)propanenitrile?
The canonical SMILES for 3-(4-chloro-3-methylanilino)propanenitrile is Cc1cc(NCCC#N)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylanilino)propanenitrile?
The InChIKey is KIOJOCJCZLFRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2/c1-8-7-9(3-4-10(8)11)13-6-2-5-12/h3-4,7,13H,2,6H2,1H3.
What are the key properties of 3-(4-chloro-3-methylanilino)propanenitrile?
3-(4-chloro-3-methylanilino)propanenitrile has a molecular weight of 194.66 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylanilino)propanenitrile is sourced from PubChem (CID 3555171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).