N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide

C15H18BrNO — CID 114313140

IUPACN-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(NCc1cccc(CBr)c1)C1C2CCCC21
InChIInChI=1S/C15H18BrNO/c16-8-10-3-1-4-11(7-10)9-17-15(18)14-12-5-2-6-13(12)14/h1,3-4,7,12-14H,2,5-6,8-9H2,(H,17,18)
InChIKeyYAQGBKKIOHHIBA-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.24
Rot. Bonds4

About N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide

N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 114313140) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
PubChem CID114313140
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(NCc1cccc(CBr)c1)C1C2CCCC21
InChIInChI=1S/C15H18BrNO/c16-8-10-3-1-4-11(7-10)9-17-15(18)14-12-5-2-6-13(12)14/h1,3-4,7,12-14H,2,5-6,8-9H2,(H,17,18)
InChIKeyYAQGBKKIOHHIBA-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.24
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-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 114302315
5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124687981
N-[(4-hydroxyphenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 115681918
2-amino-N-[[3-(hydroxymethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119775473
N-[2-[3-[(dimethylamino)methyl]phenyl]ethyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 75423563
N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313112
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
N-[(3-cyclohexyloxyphenyl)methyl]cyclopentanecarboxamide
CID 86941906
N-benzylcyclobutanecarboxamide
CID 730128
N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795
N-[[3-[(cyclopent-3-ene-1-carbonylamino)methyl]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 75437000

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide (CID 114313140) is N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide is O=C(NCc1cccc(CBr)c1)C1C2CCCC21.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is YAQGBKKIOHHIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c16-8-10-3-1-4-11(7-10)9-17-15(18)14-12-5-2-6-13(12)14/h1,3-4,7,12-14H,2,5-6,8-9H2,(H,17,18).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide?
N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 308.22 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 114313140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).