N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine

C17H24ClN — CID 115484050

IUPACN-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)cc1Cl)C1CC2CC2C1
InChIInChI=1S/C17H24ClN/c1-4-19-17(14-8-12-7-13(12)9-14)15-5-10(2)11(3)6-16(15)18/h5-6,12-14,17,19H,4,7-9H2,1-3H3
InChIKeyCYGMNIQNEBLIPP-UHFFFAOYSA-N
MW277.84 g/mol
LogP4.65
Rot. Bonds4

About N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine

N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine (PubChem CID 115484050) has the molecular formula C17H24ClN and a molecular weight of 277.84 g/mol. Its IUPAC name is N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine
PubChem CID115484050
Molecular FormulaC17H24ClN
Molecular Weight277.84 g/mol
Exact Mass277.16
IUPAC NameN-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)cc1Cl)C1CC2CC2C1
InChIInChI=1S/C17H24ClN/c1-4-19-17(14-8-12-7-13(12)9-14)15-5-10(2)11(3)6-16(15)18/h5-6,12-14,17,19H,4,7-9H2,1-3H3
InChIKeyCYGMNIQNEBLIPP-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-cyclopropylmethyl]propan-1-amine
CID 113319474
N-[3-bicyclo[3.1.0]hexanyl-[2-methyl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102758303
N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine
CID 115484218
N-[3-bicyclo[3.1.0]hexanyl-(3-chlorophenyl)methyl]ethanamine
CID 115811418
N-[(5-chloro-2-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine
CID 104989036
N-[3-bicyclo[3.1.0]hexanyl-(3-ethoxyphenyl)methyl]ethanamine
CID 105022208
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
1-(2-chloro-4,5-dimethylphenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 113319465
N-[3-bicyclo[3.1.0]hexanyl-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115853839
N-[3-bicyclo[3.1.0]hexanyl-(2-propoxyphenyl)methyl]ethanamine
CID 105035798
N-[(5-bromo-2-chlorophenyl)-cyclopropylmethyl]ethanamine
CID 104994290
N-[(2-chloro-4,5-dimethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 115484202

Frequently Asked Questions

What is the IUPAC name of N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine (CID 115484050) is N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine is CCNC(c1cc(C)c(C)cc1Cl)C1CC2CC2C1.
What is the InChIKey of N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine?
The InChIKey is CYGMNIQNEBLIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN/c1-4-19-17(14-8-12-7-13(12)9-14)15-5-10(2)11(3)6-16(15)18/h5-6,12-14,17,19H,4,7-9H2,1-3H3.
What are the key properties of N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine?
N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine has a molecular weight of 277.84 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bicyclo[3.1.0]hexanyl-(2-chloro-4,5-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 115484050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).