N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine

C18H27ClFN — CID 115984729

IUPACN-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
SMILESCC1CCC(CNC(C)C)C(Cc2cccc(F)c2Cl)C1
InChIInChI=1S/C18H27ClFN/c1-12(2)21-11-15-8-7-13(3)9-16(15)10-14-5-4-6-17(20)18(14)19/h4-6,12-13,15-16,21H,7-11H2,1-3H3
InChIKeyYOOPZZCOTFMRPV-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.07
Rot. Bonds5

About N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine

N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine (PubChem CID 115984729) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
PubChem CID115984729
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
SMILESCC1CCC(CNC(C)C)C(Cc2cccc(F)c2Cl)C1
InChIInChI=1S/C18H27ClFN/c1-12(2)21-11-15-8-7-13(3)9-16(15)10-14-5-4-6-17(20)18(14)19/h4-6,12-13,15-16,21H,7-11H2,1-3H3
InChIKeyYOOPZZCOTFMRPV-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[2-[(2-chloro-3-fluorophenyl)methyl]cycloheptyl]methyl]ethanamine
CID 115984723
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 112651828
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 103051836
N-[[2-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
CID 81031821
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
CID 81032355
2-[(2-chloro-3-fluorophenyl)methyl]cyclopentan-1-amine
CID 112652653
[2-[(2-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine
CID 112655044
1-(2-fluorophenyl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107411471
2-(2-chloro-3-fluorophenyl)-1-(3-methylcyclohexyl)ethanol
CID 112653098
N-[[2-[(2-bromophenyl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81024241
2-[(2-chloro-3-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 112654146
N-[[3-[(2-chloro-3-fluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine
CID 115984266

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine (CID 115984729) is N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine is CC1CCC(CNC(C)C)C(Cc2cccc(F)c2Cl)C1.
What is the InChIKey of N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine?
The InChIKey is YOOPZZCOTFMRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-12(2)21-11-15-8-7-13(3)9-16(15)10-14-5-4-6-17(20)18(14)19/h4-6,12-13,15-16,21H,7-11H2,1-3H3.
What are the key properties of N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine?
N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine has a molecular weight of 311.87 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 115984729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).