1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine

C17H26BrNO — CID 107450061

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
SMILESCOc1ccc(Br)cc1CC1(N)CCCC(C(C)C)C1
InChIInChI=1S/C17H26BrNO/c1-12(2)13-5-4-8-17(19,10-13)11-14-9-15(18)6-7-16(14)20-3/h6-7,9,12-13H,4-5,8,10-11,19H2,1-3H3
InChIKeyUBPSMBIXFHHORO-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.54
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine

1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine (PubChem CID 107450061) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
PubChem CID107450061
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
SMILESCOc1ccc(Br)cc1CC1(N)CCCC(C(C)C)C1
InChIInChI=1S/C17H26BrNO/c1-12(2)13-5-4-8-17(19,10-13)11-14-9-15(18)6-7-16(14)20-3/h6-7,9,12-13H,4-5,8,10-11,19H2,1-3H3
InChIKeyUBPSMBIXFHHORO-UHFFFAOYSA-N
XLogP4.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450204
2-(5-bromo-2-methoxyphenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65423793
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine
CID 107429940
1-[(4-chloro-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450124
[2-(5-bromo-2-methoxyphenyl)-1-cyclobutylethyl]hydrazine
CID 105224453
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]cyclopropanamine
CID 65194895
3-(5-bromo-2-methoxyphenyl)-1-cyclopropylpropan-1-amine
CID 63355272
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]cyclohexyl]methyl]cyclopropanamine
CID 63509042
2-(5-bromo-2-methoxyphenyl)-1-(2,2-dimethylcyclopentyl)ethanamine
CID 107188007
3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol
CID 79950148
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449892
1-[(2-methoxy-5-nitrophenyl)methyl]-3-methylcyclohexan-1-amine
CID 65421156

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine (CID 107450061) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine is COc1ccc(Br)cc1CC1(N)CCCC(C(C)C)C1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine?
The InChIKey is UBPSMBIXFHHORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-12(2)13-5-4-8-17(19,10-13)11-14-9-15(18)6-7-16(14)20-3/h6-7,9,12-13H,4-5,8,10-11,19H2,1-3H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 107450061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).