N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine

C18H28BrNO — CID 104657639

IUPACN-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(OCC)c(Br)c1)C1CCC(C)CC1
InChIInChI=1S/C18H28BrNO/c1-4-20-18(14-8-6-13(3)7-9-14)15-10-11-17(21-5-2)16(19)12-15/h10-14,18,20H,4-9H2,1-3H3
InChIKeyPHMNQSVNLFINCA-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.32
Rot. Bonds6

About N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine

N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine (PubChem CID 104657639) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
PubChem CID104657639
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(OCC)c(Br)c1)C1CCC(C)CC1
InChIInChI=1S/C18H28BrNO/c1-4-20-18(14-8-6-13(3)7-9-14)15-10-11-17(21-5-2)16(19)12-15/h10-14,18,20H,4-9H2,1-3H3
InChIKeyPHMNQSVNLFINCA-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine with MolForge

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104657499
N-[(3-bromo-4-ethoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 104657640
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 104657479
N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine
CID 65018549
N-[(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethyl]ethanamine
CID 43492609
N-[(3-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 55131786
N-[(4-bromo-2-methoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104988095
N-[(3-methoxy-4-methylphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104988039
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]-N-ethylethanamine
CID 63532113
N-[(4-methylcyclohexyl)-quinoxalin-6-ylmethyl]ethanamine
CID 64775461

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine (CID 104657639) is N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine is CCNC(c1ccc(OCC)c(Br)c1)C1CCC(C)CC1.
What is the InChIKey of N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine?
The InChIKey is PHMNQSVNLFINCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-4-20-18(14-8-6-13(3)7-9-14)15-10-11-17(21-5-2)16(19)12-15/h10-14,18,20H,4-9H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine?
N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine has a molecular weight of 354.33 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 104657639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).