2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine

C18H28BrNO — CID 63401667

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine
SMILESCOc1ccc(CC2CC(C(C)(C)C)CCC2N)cc1Br
InChIInChI=1S/C18H28BrNO/c1-18(2,3)14-6-7-16(20)13(11-14)9-12-5-8-17(21-4)15(19)10-12/h5,8,10,13-14,16H,6-7,9,11,20H2,1-4H3
InChIKeySOKRLKCJJIBFKD-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.79
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine

2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine (PubChem CID 63401667) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine
PubChem CID63401667
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine
SMILESCOc1ccc(CC2CC(C(C)(C)C)CCC2N)cc1Br
InChIInChI=1S/C18H28BrNO/c1-18(2,3)14-6-7-16(20)13(11-14)9-12-5-8-17(21-4)15(19)10-12/h5,8,10,13-14,16H,6-7,9,11,20H2,1-4H3
InChIKeySOKRLKCJJIBFKD-UHFFFAOYSA-N
XLogP4.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 64507177
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol
CID 111977072
2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
CID 64507816
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
2-[(3-bromo-4-fluorophenyl)methyl]-4-tert-butylcyclohexan-1-ol
CID 63461071
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
4-tert-butyl-2-(2-methoxyphenoxy)cyclohexan-1-amine
CID 43093468
1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116587325
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine (CID 63401667) is 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine is COc1ccc(CC2CC(C(C)(C)C)CCC2N)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine?
The InChIKey is SOKRLKCJJIBFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-18(2,3)14-6-7-16(20)13(11-14)9-12-5-8-17(21-4)15(19)10-12/h5,8,10,13-14,16H,6-7,9,11,20H2,1-4H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine?
2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine is sourced from PubChem (CID 63401667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).