4-amino-2-chloro-5-ethyl-3-methylbenzonitrile

C10H11ClN2 — CID 174887191

IUPAC4-amino-2-chloro-5-ethyl-3-methylbenzonitrile
SMILESCCc1cc(C#N)c(Cl)c(C)c1N
InChIInChI=1S/C10H11ClN2/c1-3-7-4-8(5-12)9(11)6(2)10(7)13/h4H,3,13H2,1-2H3
InChIKeyVPHWNWWCENJFHT-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.66
Rot. Bonds1

About 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile

4-amino-2-chloro-5-ethyl-3-methylbenzonitrile (PubChem CID 174887191) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-amino-2-chloro-5-ethyl-3-methylbenzonitrile
PubChem CID174887191
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name4-amino-2-chloro-5-ethyl-3-methylbenzonitrile
SMILESCCc1cc(C#N)c(Cl)c(C)c1N
InChIInChI=1S/C10H11ClN2/c1-3-7-4-8(5-12)9(11)6(2)10(7)13/h4H,3,13H2,1-2H3
InChIKeyVPHWNWWCENJFHT-UHFFFAOYSA-N
XLogP2.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,5-diethylbenzonitrile
CID 91354331
4-chloro-2,6-diethylaniline
CID 14348967
2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane
CID 166534954
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
2-(5-chloro-4-cyano-2-ethylphenyl)acetic acid
CID 131410900
4-chloro-2-ethyl-6-methylaniline
CID 3018019
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
2-ethyl-4-ethynyl-5-methylbenzonitrile
CID 88988784
5-amino-2-chloro-3-(cyanomethyl)benzonitrile
CID 171021314
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile?
The IUPAC name of 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile (CID 174887191) is 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile.
What is the SMILES notation for 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile?
The canonical SMILES for 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile is CCc1cc(C#N)c(Cl)c(C)c1N.
What is the InChIKey of 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile?
The InChIKey is VPHWNWWCENJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2/c1-3-7-4-8(5-12)9(11)6(2)10(7)13/h4H,3,13H2,1-2H3.
What are the key properties of 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile?
4-amino-2-chloro-5-ethyl-3-methylbenzonitrile has a molecular weight of 194.66 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-5-ethyl-3-methylbenzonitrile is sourced from PubChem (CID 174887191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).