N-[(4-chloro-3-cyanophenyl)methyl]butanamide

C12H13ClN2O — CID 129091681

IUPACN-[(4-chloro-3-cyanophenyl)methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H13ClN2O/c1-2-3-12(16)15-8-9-4-5-11(13)10(6-9)7-14/h4-6H,2-3,8H2,1H3,(H,15,16)
InChIKeyGPRDDKOZNJFEFE-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.63
Rot. Bonds4

About N-[(4-chloro-3-cyanophenyl)methyl]butanamide

N-[(4-chloro-3-cyanophenyl)methyl]butanamide (PubChem CID 129091681) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is N-[(4-chloro-3-cyanophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(4-chloro-3-cyanophenyl)methyl]butanamide
PubChem CID129091681
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC NameN-[(4-chloro-3-cyanophenyl)methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H13ClN2O/c1-2-3-12(16)15-8-9-4-5-11(13)10(6-9)7-14/h4-6H,2-3,8H2,1H3,(H,15,16)
InChIKeyGPRDDKOZNJFEFE-UHFFFAOYSA-N
XLogP2.63
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129091696
N-[(4-chloro-3-cyanophenyl)methyl]-2-methoxy-2-methylpropanamide
CID 129091542
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
N-[(3,4-dichlorophenyl)methyl]nonanamide
CID 4058649
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
N-[(4-methylphenyl)methyl]butanamide
CID 835678
N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
CID 94690844
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile
CID 165098058
N-(4-chloro-3-cyanophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 55541822

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-cyanophenyl)methyl]butanamide?
The IUPAC name of N-[(4-chloro-3-cyanophenyl)methyl]butanamide (CID 129091681) is N-[(4-chloro-3-cyanophenyl)methyl]butanamide.
What is the SMILES notation for N-[(4-chloro-3-cyanophenyl)methyl]butanamide?
The canonical SMILES for N-[(4-chloro-3-cyanophenyl)methyl]butanamide is CCCC(=O)NCc1ccc(Cl)c(C#N)c1.
What is the InChIKey of N-[(4-chloro-3-cyanophenyl)methyl]butanamide?
The InChIKey is GPRDDKOZNJFEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-3-12(16)15-8-9-4-5-11(13)10(6-9)7-14/h4-6H,2-3,8H2,1H3,(H,15,16).
What are the key properties of N-[(4-chloro-3-cyanophenyl)methyl]butanamide?
N-[(4-chloro-3-cyanophenyl)methyl]butanamide has a molecular weight of 236.70 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-cyanophenyl)methyl]butanamide is sourced from PubChem (CID 129091681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).