4-(3-chloro-4-ethoxyanilino)butanenitrile

C12H15ClN2O — CID 115231438

IUPAC4-(3-chloro-4-ethoxyanilino)butanenitrile
SMILESCCOc1ccc(NCCCC#N)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-2-16-12-6-5-10(9-11(12)13)15-8-4-3-7-14/h5-6,9,15H,2-4,8H2,1H3
InChIKeyWPHJHGJNODWUQC-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.45
Rot. Bonds6

About 4-(3-chloro-4-ethoxyanilino)butanenitrile

4-(3-chloro-4-ethoxyanilino)butanenitrile (PubChem CID 115231438) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-(3-chloro-4-ethoxyanilino)butanenitrile.

Molecular Properties

Compound Name4-(3-chloro-4-ethoxyanilino)butanenitrile
PubChem CID115231438
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-(3-chloro-4-ethoxyanilino)butanenitrile
SMILESCCOc1ccc(NCCCC#N)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-2-16-12-6-5-10(9-11(12)13)15-8-4-3-7-14/h5-6,9,15H,2-4,8H2,1H3
InChIKeyWPHJHGJNODWUQC-UHFFFAOYSA-N
XLogP3.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
4-(4-ethoxyanilino)butanenitrile
CID 28569601
N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202949
N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
CID 115198257
N-(3-chloro-4-ethoxyphenyl)-1-cyanoformamide
CID 115171854
3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247765
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
2-(3-chloro-4-ethoxyanilino)-N-propylacetamide
CID 87029646
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-ethoxyanilino)butanenitrile?
The IUPAC name of 4-(3-chloro-4-ethoxyanilino)butanenitrile (CID 115231438) is 4-(3-chloro-4-ethoxyanilino)butanenitrile.
What is the SMILES notation for 4-(3-chloro-4-ethoxyanilino)butanenitrile?
The canonical SMILES for 4-(3-chloro-4-ethoxyanilino)butanenitrile is CCOc1ccc(NCCCC#N)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-ethoxyanilino)butanenitrile?
The InChIKey is WPHJHGJNODWUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-2-16-12-6-5-10(9-11(12)13)15-8-4-3-7-14/h5-6,9,15H,2-4,8H2,1H3.
What are the key properties of 4-(3-chloro-4-ethoxyanilino)butanenitrile?
4-(3-chloro-4-ethoxyanilino)butanenitrile has a molecular weight of 238.72 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-ethoxyanilino)butanenitrile is sourced from PubChem (CID 115231438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).