1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine

C17H26BrFN2 — CID 79062191

IUPAC1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESCC1CCC(C(N)Cc2ccc(F)cc2Br)(N(C)C)CC1
InChIInChI=1S/C17H26BrFN2/c1-12-6-8-17(9-7-12,21(2)3)16(20)10-13-4-5-14(19)11-15(13)18/h4-5,11-12,16H,6-10,20H2,1-3H3
InChIKeyMUGXCWSDIYDVGN-UHFFFAOYSA-N
MW357.31 g/mol
LogP3.97
Rot. Bonds4

About 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine

1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine (PubChem CID 79062191) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
PubChem CID79062191
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESCC1CCC(C(N)Cc2ccc(F)cc2Br)(N(C)C)CC1
InChIInChI=1S/C17H26BrFN2/c1-12-6-8-17(9-7-12,21(2)3)16(20)10-13-4-5-14(19)11-15(13)18/h4-5,11-12,16H,6-10,20H2,1-3H3
InChIKeyMUGXCWSDIYDVGN-UHFFFAOYSA-N
XLogP3.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 105406557
2-(2-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79066492
2-(2-bromo-4-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanamine
CID 107188309
1-[1-amino-2-(5-fluoro-2-methylphenyl)ethyl]-N,N-dimethylcyclopentan-1-amine
CID 105374090
2-(2-bromo-4-fluorophenyl)-1-(1-ethoxycyclopentyl)ethanamine
CID 116761603
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 64514094
[2-(2-bromo-4-fluorophenyl)-1-(3-methylcyclopentyl)ethyl]hydrazine
CID 105233141
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone
CID 116604035
1-(2-bromo-4-fluorophenyl)-3-cyclopentylpropan-2-amine
CID 115843237
1-[(2,4-difluorophenyl)-hydrazinylmethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 105243487
1-[1-amino-2-(2-chloro-5-fluorophenyl)ethyl]-N,N-dimethylcyclohexan-1-amine
CID 102619079
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine (CID 79062191) is 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine is CC1CCC(C(N)Cc2ccc(F)cc2Br)(N(C)C)CC1.
What is the InChIKey of 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine?
The InChIKey is MUGXCWSDIYDVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-12-6-8-17(9-7-12,21(2)3)16(20)10-13-4-5-14(19)11-15(13)18/h4-5,11-12,16H,6-10,20H2,1-3H3.
What are the key properties of 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine?
1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine has a molecular weight of 357.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 79062191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).