N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide

C13H16BrN3O — CID 60563519

IUPACN-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide
SMILESCCCN(CC#N)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-2-8-17(9-7-15)10-13(18)16-12-5-3-11(14)4-6-12/h3-6H,2,8-10H2,1H3,(H,16,18)
InChIKeyFNPXIAIQUVHLOW-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.62
Rot. Bonds6

About N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide

N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide (PubChem CID 60563519) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide
PubChem CID60563519
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC NameN-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide
SMILESCCCN(CC#N)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-2-8-17(9-7-15)10-13(18)16-12-5-3-11(14)4-6-12/h3-6H,2,8-10H2,1H3,(H,16,18)
InChIKeyFNPXIAIQUVHLOW-UHFFFAOYSA-N
XLogP2.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyanomethyl(propyl)amino]-N-(4-phenylphenyl)acetamide
CID 47069088
N-(4-cyanophenyl)-2-[ethyl(propyl)amino]acetamide
CID 43268748
2-[cyanomethyl(ethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 37426429
N-(4-cyanophenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60691467
2-[cyanomethyl(propyl)amino]-N-methylacetamide
CID 61068678
2-(dipropylamino)-N-(4-methoxyphenyl)acetamide
CID 54817180
2-(dipropylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109006608
N-(4-aminophenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 61425121
N-(3-bromophenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60692729
2-[[2-(4-bromoanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442287
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
N-[4-[[2-(diethylamino)acetyl]amino]phenyl]butanamide
CID 54813705

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide (CID 60563519) is N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide is CCCN(CC#N)CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide?
The InChIKey is FNPXIAIQUVHLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-8-17(9-7-15)10-13(18)16-12-5-3-11(14)4-6-12/h3-6H,2,8-10H2,1H3,(H,16,18).
What are the key properties of N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide?
N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide has a molecular weight of 310.19 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[cyanomethyl(propyl)amino]acetamide is sourced from PubChem (CID 60563519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).