N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide

C13H16BrNO — CID 107233713

IUPACN-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C13H16BrNO/c1-9-6-12(9)13(16)15-8-11-4-2-10(7-14)3-5-11/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyOWIBFNQCJIKSJB-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.85
Rot. Bonds4

About N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide

N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 107233713) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
PubChem CID107233713
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C13H16BrNO/c1-9-6-12(9)13(16)15-8-11-4-2-10(7-14)3-5-11/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyOWIBFNQCJIKSJB-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.85
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

N-[(4-hydroxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 47148508
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
trans-(1R,2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 25344132
N-[[4-(2-aminoethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 62501487
N-methyl-4-[[(2-methylcyclopropanecarbonyl)amino]methyl]benzamide
CID 42953153
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
cis-(1S,2R)-N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 99845322
N-(4-fluorophenyl)-4-[[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]methyl]benzamide
CID 97022969
N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 47030850
trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 38639487

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide (CID 107233713) is N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is OWIBFNQCJIKSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-9-6-12(9)13(16)15-8-11-4-2-10(7-14)3-5-11/h2-5,9,12H,6-8H2,1H3,(H,15,16).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide?
N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 282.18 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 107233713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).