[1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol

C17H26BrNO2 — CID 79126020

IUPAC[1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol
SMILESCCC1CCCC(CN)(C(O)c2cc(Br)ccc2OC)C1
InChIInChI=1S/C17H26BrNO2/c1-3-12-5-4-8-17(10-12,11-19)16(20)14-9-13(18)6-7-15(14)21-2/h6-7,9,12,16,20H,3-5,8,10-11,19H2,1-2H3
InChIKeyJBAKYRRSYFHTHW-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.04
Rot. Bonds5

About [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol

[1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol (PubChem CID 79126020) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol
PubChem CID79126020
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name[1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol
SMILESCCC1CCCC(CN)(C(O)c2cc(Br)ccc2OC)C1
InChIInChI=1S/C17H26BrNO2/c1-3-12-5-4-8-17(10-12,11-19)16(20)14-9-13(18)6-7-15(14)21-2/h6-7,9,12,16,20H,3-5,8,10-11,19H2,1-2H3
InChIKeyJBAKYRRSYFHTHW-UHFFFAOYSA-N
XLogP4.04
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(aminomethyl)cyclobutyl]-(5-bromo-2-methoxyphenyl)methanol
CID 79135689
[1-(aminomethyl)-3-ethylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol
CID 79137679
[1-(aminomethyl)-3-ethylcyclopentyl]-(2,3-dimethoxyphenyl)methanol
CID 79123387
[1-(aminomethyl)-3-ethylcyclohexyl]-phenylmethanol
CID 79135617
[1-(aminomethyl)-3-ethylcyclohexyl]-(2,3-dichlorophenyl)methanol
CID 79138325
[1-(aminomethyl)-3-ethylcyclohexyl]-(2,4-difluorophenyl)methanol
CID 79138448
[1-(aminomethyl)cyclopentyl]-(2,5-dimethoxyphenyl)methanol
CID 79134964
[1-(aminomethyl)-3-ethylcyclohexyl]-(3-bromofuran-2-yl)methanol
CID 106889658
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol
CID 79126161
[1-(aminomethyl)-3-ethylcyclopentyl]-(2-ethylphenyl)methanol
CID 79138474
[1-(aminomethyl)-3-ethylcyclohexyl]-(1,3-dimethylpyrazol-4-yl)methanol
CID 83094813

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol?
The IUPAC name of [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol (CID 79126020) is [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol is CCC1CCCC(CN)(C(O)c2cc(Br)ccc2OC)C1.
What is the InChIKey of [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol?
The InChIKey is JBAKYRRSYFHTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-12-5-4-8-17(10-12,11-19)16(20)14-9-13(18)6-7-15(14)21-2/h6-7,9,12,16,20H,3-5,8,10-11,19H2,1-2H3.
What are the key properties of [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol?
[1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol has a molecular weight of 356.30 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol is sourced from PubChem (CID 79126020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).