N-[(3-bromophenyl)-cyanomethyl]butanamide

C12H13BrN2O — CID 82124253

IUPACN-[(3-bromophenyl)-cyanomethyl]butanamide
SMILESCCCC(=O)NC(C#N)c1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O/c1-2-4-12(16)15-11(8-14)9-5-3-6-10(13)7-9/h3,5-7,11H,2,4H2,1H3,(H,15,16)
InChIKeyMVGHYOLIWRJWDT-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.93
Rot. Bonds4

About N-[(3-bromophenyl)-cyanomethyl]butanamide

N-[(3-bromophenyl)-cyanomethyl]butanamide (PubChem CID 82124253) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is N-[(3-bromophenyl)-cyanomethyl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-cyanomethyl]butanamide
PubChem CID82124253
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC NameN-[(3-bromophenyl)-cyanomethyl]butanamide
SMILESCCCC(=O)NC(C#N)c1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O/c1-2-4-12(16)15-11(8-14)9-5-3-6-10(13)7-9/h3,5-7,11H,2,4H2,1H3,(H,15,16)
InChIKeyMVGHYOLIWRJWDT-UHFFFAOYSA-N
XLogP2.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide
CID 67816280
2-(3-bromophenyl)-2-(methylamino)acetonitrile
CID 43114986
N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 71930078
N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide
CID 124596753
2-(3-bromophenyl)-2-(propanoylamino)acetic acid
CID 82094115
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide
CID 63307697
N-[1-(3-bromophenyl)ethyl]hept-6-ynamide
CID 113349514
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 52983623
N-[1-(3-bromophenyl)ethyl]pent-4-enamide
CID 62678897
5-amino-N-[(1R)-1-(3-bromophenyl)ethyl]pentanamide
CID 81376172
3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
CID 4667950

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-cyanomethyl]butanamide?
The IUPAC name of N-[(3-bromophenyl)-cyanomethyl]butanamide (CID 82124253) is N-[(3-bromophenyl)-cyanomethyl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)-cyanomethyl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)-cyanomethyl]butanamide is CCCC(=O)NC(C#N)c1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)-cyanomethyl]butanamide?
The InChIKey is MVGHYOLIWRJWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-2-4-12(16)15-11(8-14)9-5-3-6-10(13)7-9/h3,5-7,11H,2,4H2,1H3,(H,15,16).
What are the key properties of N-[(3-bromophenyl)-cyanomethyl]butanamide?
N-[(3-bromophenyl)-cyanomethyl]butanamide has a molecular weight of 281.15 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-cyanomethyl]butanamide is sourced from PubChem (CID 82124253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).