2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide

C15H19BrN2O2 — CID 22235980

IUPAC2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(OCc1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C15H19BrN2O2/c1-11(2)9-14(15(19)18-8-7-17)20-10-12-3-5-13(16)6-4-12/h3-6,11,14H,8-10H2,1-2H3,(H,18,19)
InChIKeyPVXOGCVHSINKOD-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.02
Rot. Bonds7

About 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide

2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 22235980) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID22235980
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(OCc1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C15H19BrN2O2/c1-11(2)9-14(15(19)18-8-7-17)20-10-12-3-5-13(16)6-4-12/h3-6,11,14H,8-10H2,1-2H3,(H,18,19)
InChIKeyPVXOGCVHSINKOD-UHFFFAOYSA-N
XLogP3.02
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.02
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

4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 87715449
(2S)-2-[(1R)-1-(4-bromophenyl)-2-(4-chlorophenyl)ethoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10004626
(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10026746
2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 87715750
2-[(4-bromophenyl)methoxy]-3-methoxypropanoic acid
CID 103224152
methyl (2R)-2-[(4-bromophenyl)methoxy]propanoate
CID 103338168
methyl (2R)-2-[(4-bromophenyl)methoxy]pentanoate
CID 11381066
2-[(4-bromophenyl)methoxy]pentanoic acid
CID 83037540
(3R)-5-methyl-3-phenylmethoxyhexan-2-one
CID 11042263
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide (CID 22235980) is 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(OCc1ccc(Br)cc1)C(=O)NCC#N.
What is the InChIKey of 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is PVXOGCVHSINKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-11(2)9-14(15(19)18-8-7-17)20-10-12-3-5-13(16)6-4-12/h3-6,11,14H,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide?
2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 339.23 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 22235980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).