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

C13H17N3O — CID 54936460

IUPACN-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H17N3O/c1-15-7-3-6-13(17)16-10-12-5-2-4-11(8-12)9-14/h2,4-5,8,15H,3,6-7,10H2,1H3,(H,16,17)
InChIKeyFTEQPTOWUFHDDL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.17
Rot. Bonds6

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

N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide (PubChem CID 54936460) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide
PubChem CID54936460
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H17N3O/c1-15-7-3-6-13(17)16-10-12-5-2-4-11(8-12)9-14/h2,4-5,8,15H,3,6-7,10H2,1H3,(H,16,17)
InChIKeyFTEQPTOWUFHDDL-UHFFFAOYSA-N
XLogP1.17
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158626969
N-methyl-3-[[4-(methylamino)butanoylamino]methyl]benzamide
CID 119719954
N-[(3-cyanophenyl)methyl]-4-thiophen-2-ylbutanamide
CID 47161616
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877
N-[(3-ethoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119714458
N-(3-cyanophenyl)-N-methyl-4-(methylamino)butanamide
CID 62982673
N-[(3-cyanophenyl)methyl]-3-(furan-2-yl)propanamide
CID 47161726
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
CID 54966098
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide (CID 54936460) is N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide is CNCCCC(=O)NCc1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide?
The InChIKey is FTEQPTOWUFHDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-15-7-3-6-13(17)16-10-12-5-2-4-11(8-12)9-14/h2,4-5,8,15H,3,6-7,10H2,1H3,(H,16,17).
What are the key properties of N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide?
N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide has a molecular weight of 231.30 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide is sourced from PubChem (CID 54936460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).