1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine

C17H26BrFN2 — CID 81431518

IUPAC1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
SMILESCC1CCCC(CNCc2ccc(Br)c(F)c2)(N(C)C)C1
InChIInChI=1S/C17H26BrFN2/c1-13-5-4-8-17(10-13,21(2)3)12-20-11-14-6-7-15(18)16(19)9-14/h6-7,9,13,20H,4-5,8,10-12H2,1-3H3
InChIKeyLTHOMBJVJOEHOQ-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.19
Rot. Bonds5

About 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine

1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine (PubChem CID 81431518) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
PubChem CID81431518
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
SMILESCC1CCCC(CNCc2ccc(Br)c(F)c2)(N(C)C)C1
InChIInChI=1S/C17H26BrFN2/c1-13-5-4-8-17(10-13,21(2)3)12-20-11-14-6-7-15(18)16(19)9-14/h6-7,9,13,20H,4-5,8,10-12H2,1-3H3
InChIKeyLTHOMBJVJOEHOQ-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 81002628
1-[[(4-fluoro-3-methylphenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 63452843
4-[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]methyl]benzene-1,2-diol
CID 61212854
1-[[(2,4-difluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 61211353
trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine
CID 129366227
1-[[(2,3-difluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 61212677
N,N,3-trimethyl-1-[[(5-methyl-3-pyridinyl)methylamino]methyl]cyclohexan-1-amine
CID 102880778
1-[[(4-bromo-3-methylphenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 79175035
1-[[(4-bromo-3-chlorophenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 103581874
N-[(4-bromo-3-fluorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 81436280
N,N,3-trimethyl-1-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-amine
CID 61212484
1-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932273

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine (CID 81431518) is 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine is CC1CCCC(CNCc2ccc(Br)c(F)c2)(N(C)C)C1.
What is the InChIKey of 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine?
The InChIKey is LTHOMBJVJOEHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-13-5-4-8-17(10-13,21(2)3)12-20-11-14-6-7-15(18)16(19)9-14/h6-7,9,13,20H,4-5,8,10-12H2,1-3H3.
What are the key properties of 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine?
1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine has a molecular weight of 357.31 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 81431518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).