N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide

C16H20ClNO — CID 114302315

IUPACN-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(NCc1cccc(CCl)c1)C1C2CCCCC21
InChIInChI=1S/C16H20ClNO/c17-9-11-4-3-5-12(8-11)10-18-16(19)15-13-6-1-2-7-14(13)15/h3-5,8,13-15H,1-2,6-7,9-10H2,(H,18,19)
InChIKeyKOPBXEKSHUZPHB-UHFFFAOYSA-N
MW277.79 g/mol
LogP3.48
Rot. Bonds4

About N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide

N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 114302315) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID114302315
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(NCc1cccc(CCl)c1)C1C2CCCCC21
InChIInChI=1S/C16H20ClNO/c17-9-11-4-3-5-12(8-11)10-18-16(19)15-13-6-1-2-7-14(13)15/h3-5,8,13-15H,1-2,6-7,9-10H2,(H,18,19)
InChIKeyKOPBXEKSHUZPHB-UHFFFAOYSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 53.48
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-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 114313140
N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 114302411
N-[(4-hydroxyphenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 115681918
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
N-[2-[3-[(dimethylamino)methyl]phenyl]ethyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 75423563
4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 129414926
N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
N-[[3-[(cyclopent-3-ene-1-carbonylamino)methyl]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 75437000
N-[3-(chloromethyl)phenyl]cyclooctanecarboxamide
CID 114293358
5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124687981
N-[(3-cyclohexyloxyphenyl)methyl]cyclopentanecarboxamide
CID 86941906
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 111750736

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide (CID 114302315) is N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide is O=C(NCc1cccc(CCl)c1)C1C2CCCCC21.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is KOPBXEKSHUZPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c17-9-11-4-3-5-12(8-11)10-18-16(19)15-13-6-1-2-7-14(13)15/h3-5,8,13-15H,1-2,6-7,9-10H2,(H,18,19).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide?
N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 277.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 114302315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).