N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide

C13H17N3O — CID 82115840

IUPACN-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCCC(=O)NC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17N3O/c1-4-13(17)15-12(9-14)10-5-7-11(8-6-10)16(2)3/h5-8,12H,4H2,1-3H3,(H,15,17)
InChIKeyIVFMETFSSLVVAO-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.84
Rot. Bonds4

About N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide

N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide (PubChem CID 82115840) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
PubChem CID82115840
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCCC(=O)NC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17N3O/c1-4-13(17)15-12(9-14)10-5-7-11(8-6-10)16(2)3/h5-8,12H,4H2,1-3H3,(H,15,17)
InChIKeyIVFMETFSSLVVAO-UHFFFAOYSA-N
XLogP1.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano-[4-(dimethylamino)phenyl]methyl]cyclopropanecarboxamide
CID 82117900
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide
CID 84817831
N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide
CID 165350981
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]propanamide
CID 7496001
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
N-[cyano-(4-methylphenyl)methyl]-3-(dimethylamino)benzamide
CID 110664187
N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-2-ethoxyacetamide
CID 95172021
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
N-[cyano-(4-methylphenyl)methyl]-2-(4-ethoxyphenyl)acetamide
CID 110664177
N-[cyano-(2-methoxyphenyl)methyl]propanamide
CID 56687193

Frequently Asked Questions

What is the IUPAC name of N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide?
The IUPAC name of N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide (CID 82115840) is N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide.
What is the SMILES notation for N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide?
The canonical SMILES for N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide is CCC(=O)NC(C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide?
The InChIKey is IVFMETFSSLVVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-13(17)15-12(9-14)10-5-7-11(8-6-10)16(2)3/h5-8,12H,4H2,1-3H3,(H,15,17).
What are the key properties of N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide?
N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide has a molecular weight of 231.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 82115840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).