[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol

C17H26BrNO2 — CID 79126161

IUPAC[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol
SMILESCCC1CCC(CN)(C(O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C17H26BrNO2/c1-3-12-6-8-17(11-19,9-7-12)16(20)13-4-5-15(21-2)14(18)10-13/h4-5,10,12,16,20H,3,6-9,11,19H2,1-2H3
InChIKeyOTPIFXKQGMCORE-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.04
Rot. Bonds5

About [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol

[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol (PubChem CID 79126161) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol
PubChem CID79126161
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol
SMILESCCC1CCC(CN)(C(O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C17H26BrNO2/c1-3-12-6-8-17(11-19,9-7-12)16(20)13-4-5-15(21-2)14(18)10-13/h4-5,10,12,16,20H,3,6-9,11,19H2,1-2H3
InChIKeyOTPIFXKQGMCORE-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)-3-ethylcyclopentyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241847
[1-(aminomethyl)-4-ethylcyclohexyl]-(4-methylphenyl)methanol
CID 79138792
[1-(aminomethyl)-4-ethylcyclohexyl]-(4-propan-2-ylphenyl)methanol
CID 79123405
[1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 65395564
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol
CID 83233725
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol
CID 79123439
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol
CID 105404014
[1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol
CID 79126020
[1-(aminomethyl)-3-ethylcyclopentyl]-(4-chloro-3-fluorophenyl)methanol
CID 79137517
[1-(aminomethyl)-3-ethylcyclopentyl]-(3-chloro-4-fluorophenyl)methanol
CID 81157099
[1-(aminomethyl)-3-ethylcyclopentyl]-(2,3-dimethoxyphenyl)methanol
CID 79123387
[1-(aminomethyl)cyclobutyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241184

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol?
The IUPAC name of [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol (CID 79126161) is [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol is CCC1CCC(CN)(C(O)c2ccc(OC)c(Br)c2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol?
The InChIKey is OTPIFXKQGMCORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-12-6-8-17(11-19,9-7-12)16(20)13-4-5-15(21-2)14(18)10-13/h4-5,10,12,16,20H,3,6-9,11,19H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol?
[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-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)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol is sourced from PubChem (CID 79126161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).