N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide

C13H17N3O — CID 55101214

IUPACN-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNCC(C)C#N)cc1
InChIInChI=1S/C13H17N3O/c1-10(7-14)8-15-9-12-3-5-13(6-4-12)16-11(2)17/h3-6,10,15H,8-9H2,1-2H3,(H,16,17)
InChIKeyPXIXGSDECOUJMQ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.89
Rot. Bonds5

About N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide

N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide (PubChem CID 55101214) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide
PubChem CID55101214
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNCC(C)C#N)cc1
InChIInChI=1S/C13H17N3O/c1-10(7-14)8-15-9-12-3-5-13(6-4-12)16-11(2)17/h3-6,10,15H,8-9H2,1-2H3,(H,16,17)
InChIKeyPXIXGSDECOUJMQ-UHFFFAOYSA-N
XLogP1.89
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-cyanopropylamino)phenyl]acetamide
CID 43245372
N-[4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]phenyl]acetamide
CID 103657650
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
N-[4-[[(2-hydroxy-2,3-dimethylbutyl)amino]methyl]phenyl]acetamide
CID 111118557
N-[4-[(2-methylprop-2-enylamino)methyl]phenyl]acetamide
CID 20518349
N-[4-[(2-aminoethylamino)methyl]phenyl]acetamide
CID 60887172
2-[(4-acetamidophenyl)methylamino]acetamide
CID 16773031
3-[(4-acetamidophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581419
3-[(2-cyanopropylamino)methyl]benzamide
CID 63277351
(2S)-N-[(4-acetamidophenyl)methyl]-2-aminopropanamide
CID 78969011
3-[(4-acetamidophenyl)methylamino]propanamide
CID 43553315
1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide (CID 55101214) is N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNCC(C)C#N)cc1.
What is the InChIKey of N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide?
The InChIKey is PXIXGSDECOUJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(7-14)8-15-9-12-3-5-13(6-4-12)16-11(2)17/h3-6,10,15H,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide?
N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide has a molecular weight of 231.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide is sourced from PubChem (CID 55101214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).