N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide

C14H18BrNO — CID 83180682

IUPACN-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide
SMILESCC(CCBr)NC(=O)C1CC1c1ccccc1
InChIInChI=1S/C14H18BrNO/c1-10(7-8-15)16-14(17)13-9-12(13)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,17)
InChIKeyPFQVDALVLFLUCM-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.08
Rot. Bonds5

About N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide

N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 83180682) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide
PubChem CID83180682
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide
SMILESCC(CCBr)NC(=O)C1CC1c1ccccc1
InChIInChI=1S/C14H18BrNO/c1-10(7-8-15)16-14(17)13-9-12(13)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,17)
InChIKeyPFQVDALVLFLUCM-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-(4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 4072324
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
(2R)-4-hydroxy-2-[(2-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107823606
(2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid
CID 107144642
(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 58155377
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-phenylcyclopropane-1-carboxamide
CID 106355534
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
N-methoxy-2-phenylcyclopropane-1-carboxamide
CID 72524749
2-(4-bromophenyl)-N-(1-methylsulfanylpropan-2-yl)cyclopropane-1-carboxamide
CID 75512145
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
N-(4-bromobutan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106894289
3-[[2-(2-methylphenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119221223

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide (CID 83180682) is N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide is CC(CCBr)NC(=O)C1CC1c1ccccc1.
What is the InChIKey of N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is PFQVDALVLFLUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10(7-8-15)16-14(17)13-9-12(13)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,17).
What are the key properties of N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide?
N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 296.21 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 83180682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).