N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine

C18H28BrNO — CID 105154411

IUPACN-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1cc(OC)ccc1Br)C1CCC(C)C(C)C1
InChIInChI=1S/C18H28BrNO/c1-5-20-18(14-7-6-12(2)13(3)10-14)16-11-15(21-4)8-9-17(16)19/h8-9,11-14,18,20H,5-7,10H2,1-4H3
InChIKeyONLASHWPAAOTIG-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.18
Rot. Bonds5

About N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine

N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine (PubChem CID 105154411) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
PubChem CID105154411
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1cc(OC)ccc1Br)C1CCC(C)C(C)C1
InChIInChI=1S/C18H28BrNO/c1-5-20-18(14-7-6-12(2)13(3)10-14)16-11-15(21-4)8-9-17(16)19/h8-9,11-14,18,20H,5-7,10H2,1-4H3
InChIKeyONLASHWPAAOTIG-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-methoxyphenyl)-cyclohexylmethyl]ethanamine
CID 60787800
N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 62905667
1-(2-bromo-5-methoxyphenyl)-2-cyclopentyl-N-ethylethanamine
CID 105138866
N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 107539367
N-[(4-methoxy-2-methylphenyl)-(3-methylcyclohexyl)methyl]ethanamine
CID 65313720
N-[(3-bromophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 64739441
N-[(5-bromofuran-2-yl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 104989489
N-[cyclopentyl-(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43489527
1-(2-bromo-5-methoxyphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 105138597
(R)-(2-bromo-5-methoxyphenyl)-cyclopropylmethanamine
CID 130690671
N-[(3-methoxyphenyl)-(3-methylcyclopentyl)methyl]ethanamine
CID 65415595
N-[(4-bromo-2-methoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104988095

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine (CID 105154411) is N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine is CCNC(c1cc(OC)ccc1Br)C1CCC(C)C(C)C1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine?
The InChIKey is ONLASHWPAAOTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-5-20-18(14-7-6-12(2)13(3)10-14)16-11-15(21-4)8-9-17(16)19/h8-9,11-14,18,20H,5-7,10H2,1-4H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine?
N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine has a molecular weight of 354.33 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 105154411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).