3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide

C15H18Br2N2O — CID 67816280

IUPAC3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide
SMILESCCCCC(Br)CC(=O)NC(C#N)c1cccc(Br)c1
InChIInChI=1S/C15H18Br2N2O/c1-2-3-6-13(17)9-15(20)19-14(10-18)11-5-4-7-12(16)8-11/h4-5,7-8,13-14H,2-3,6,9H2,1H3,(H,19,20)
InChIKeyTYDRXWLHIQAHTL-UHFFFAOYSA-N
MW402.13 g/mol
LogP4.47
Rot. Bonds7

About 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide

3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide (PubChem CID 67816280) has the molecular formula C15H18Br2N2O and a molecular weight of 402.13 g/mol. Its IUPAC name is 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide.

Molecular Properties

Compound Name3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide
PubChem CID67816280
Molecular FormulaC15H18Br2N2O
Molecular Weight402.13 g/mol
Exact Mass399.98
IUPAC Name3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide
SMILESCCCCC(Br)CC(=O)NC(C#N)c1cccc(Br)c1
InChIInChI=1S/C15H18Br2N2O/c1-2-3-6-13(17)9-15(20)19-14(10-18)11-5-4-7-12(16)8-11/h4-5,7-8,13-14H,2-3,6,9H2,1H3,(H,19,20)
InChIKeyTYDRXWLHIQAHTL-UHFFFAOYSA-N
XLogP4.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.13
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)-cyanomethyl]butanamide
CID 82124253
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
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 52983623
2-(3-bromophenyl)-2-(propanoylamino)acetic acid
CID 82094115
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide
CID 97098253
1-bromo-3-(1-bromoheptan-2-yl)benzene
CID 79433772
N-[cyano(phenyl)methyl]-2-propylpentanamide
CID 82984597
1-(3-bromophenyl)-2-(hexan-2-ylamino)ethanol
CID 55050060

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide?
The IUPAC name of 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide (CID 67816280) is 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide.
What is the SMILES notation for 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide?
The canonical SMILES for 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide is CCCCC(Br)CC(=O)NC(C#N)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide?
The InChIKey is TYDRXWLHIQAHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2N2O/c1-2-3-6-13(17)9-15(20)19-14(10-18)11-5-4-7-12(16)8-11/h4-5,7-8,13-14H,2-3,6,9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide?
3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide has a molecular weight of 402.13 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide is sourced from PubChem (CID 67816280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).