N-[(3-cyanophenyl)methyl]butanamide

C12H14N2O — CID 47161651

IUPACN-[(3-cyanophenyl)methyl]butanamide
SMILESCCCC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O/c1-2-4-12(15)14-9-11-6-3-5-10(7-11)8-13/h3,5-7H,2,4,9H2,1H3,(H,14,15)
InChIKeyUPGWVEUNFAJQAD-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.97
Rot. Bonds4

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

N-[(3-cyanophenyl)methyl]butanamide (PubChem CID 47161651) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]butanamide
PubChem CID47161651
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC NameN-[(3-cyanophenyl)methyl]butanamide
SMILESCCCC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O/c1-2-4-12(15)14-9-11-6-3-5-10(7-11)8-13/h3,5-7H,2,4,9H2,1H3,(H,14,15)
InChIKeyUPGWVEUNFAJQAD-UHFFFAOYSA-N
XLogP1.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158626969
N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide
CID 54936460
N-[(3-cyanophenyl)methyl]-3-(furan-2-yl)propanamide
CID 47161726
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
2-cyano-N-[(3-cyanophenyl)methyl]-2-propylpentanamide
CID 62312629
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
N-[(3-cyanophenyl)methyl]-4-thiophen-2-ylbutanamide
CID 47161616
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]butanamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]butanamide (CID 47161651) is N-[(3-cyanophenyl)methyl]butanamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]butanamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]butanamide is CCCC(=O)NCc1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]butanamide?
The InChIKey is UPGWVEUNFAJQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-4-12(15)14-9-11-6-3-5-10(7-11)8-13/h3,5-7H,2,4,9H2,1H3,(H,14,15).
What are the key properties of N-[(3-cyanophenyl)methyl]butanamide?
N-[(3-cyanophenyl)methyl]butanamide has a molecular weight of 202.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]butanamide is sourced from PubChem (CID 47161651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).