N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine

C17H25BrFN — CID 106827096

IUPACN-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Br)c1)C1(C)CCCCC1
InChIInChI=1S/C17H25BrFN/c1-3-11-20-16(17(2)9-5-4-6-10-17)13-7-8-15(19)14(18)12-13/h7-8,12,16,20H,3-6,9-11H2,1-2H3
InChIKeyCCKGYGUONGWYNR-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.60
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine

N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine (PubChem CID 106827096) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
PubChem CID106827096
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Br)c1)C1(C)CCCCC1
InChIInChI=1S/C17H25BrFN/c1-3-11-20-16(17(2)9-5-4-6-10-17)13-7-8-15(19)14(18)12-13/h7-8,12,16,20H,3-6,9-11H2,1-2H3
InChIKeyCCKGYGUONGWYNR-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106827094
N-[(3,4-dimethylphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106826930
N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106830322
N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 79747033
N-[2,3-dihydro-1-benzofuran-5-yl-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106826940
N-[(4-fluorophenyl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106826887
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
1-(3-bromo-4-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 79747198
N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 106829981
1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106827181
1-(3-bromo-4-fluorophenyl)-3-cyclopentyl-N-propylpropan-1-amine
CID 79747612
1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902896

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine (CID 106827096) is N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(Br)c1)C1(C)CCCCC1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The InChIKey is CCKGYGUONGWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-3-11-20-16(17(2)9-5-4-6-10-17)13-7-8-15(19)14(18)12-13/h7-8,12,16,20H,3-6,9-11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine?
N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 106827096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).