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

C17H25ClFN — CID 103042349

IUPACN-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)CC1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H25ClFN/c1-3-20-11-14-6-4-12(2)8-15(14)9-13-5-7-17(19)16(18)10-13/h5,7,10,12,14-15,20H,3-4,6,8-9,11H2,1-2H3
InChIKeyVLVQISJSHOOOCB-UHFFFAOYSA-N
MW297.84 g/mol
LogP4.68
Rot. Bonds5

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

N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine (PubChem CID 103042349) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
PubChem CID103042349
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)CC1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H25ClFN/c1-3-20-11-14-6-4-12(2)8-15(14)9-13-5-7-17(19)16(18)10-13/h5,7,10,12,14-15,20H,3-4,6,8-9,11H2,1-2H3
InChIKeyVLVQISJSHOOOCB-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[2-[(3-chloro-4-fluorophenyl)methyl]cycloheptyl]methyl]ethanamine
CID 103042344
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336
N-[[2-[(4-iodophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 81031877
1-[2-[(3,4-difluorophenyl)methyl]-4-methylcyclohexyl]-N-methylmethanamine
CID 82934724
N-[[2-[(3-bromophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 81031502
1-[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 103042334
3-[(3-chloro-4-fluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 103041667
N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107889433
N-[[2-[(4-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 114862675
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]propan-2-amine
CID 103042330
N-[[2-[(3-chlorophenyl)methyl]-4-ethylcyclohexyl]methyl]ethanamine
CID 81029934
N-[[2-[(4-chloro-2-fluorophenyl)methyl]-4-ethylcyclohexyl]methyl]ethanamine
CID 114862740

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine (CID 103042349) is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)CC1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine?
The InChIKey is VLVQISJSHOOOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-3-20-11-14-6-4-12(2)8-15(14)9-13-5-7-17(19)16(18)10-13/h5,7,10,12,14-15,20H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine?
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine has a molecular weight of 297.84 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 103042349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).