[1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol

C13H19BrClNOS — CID 102845386

IUPAC[1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol
SMILESCC1CCCC(CN)(C(O)c2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C13H19BrClNOS/c1-8-3-2-4-13(6-8,7-16)11(17)10-5-9(14)12(15)18-10/h5,8,11,17H,2-4,6-7,16H2,1H3
InChIKeyLVZZEWDAFNWDDR-UHFFFAOYSA-N
MW352.73 g/mol
LogP4.35
Rot. Bonds3

About [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol

[1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol (PubChem CID 102845386) has the molecular formula C13H19BrClNOS and a molecular weight of 352.73 g/mol. Its IUPAC name is [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol
PubChem CID102845386
Molecular FormulaC13H19BrClNOS
Molecular Weight352.73 g/mol
Exact Mass351.01
IUPAC Name[1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol
SMILESCC1CCCC(CN)(C(O)c2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C13H19BrClNOS/c1-8-3-2-4-13(6-8,7-16)11(17)10-5-9(14)12(15)18-10/h5,8,11,17H,2-4,6-7,16H2,1H3
InChIKeyLVZZEWDAFNWDDR-UHFFFAOYSA-N
XLogP4.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(aminomethyl)cyclopropyl]-(4-bromo-5-chlorothiophen-2-yl)methanol
CID 130513429
[1-(aminomethyl)-4-ethylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol
CID 102845379
[1-(aminomethyl)-3-methylcyclohexyl]-(4,5-dibromofuran-2-yl)methanol
CID 79134896
(4-bromo-5-chlorothiophen-2-yl)-(1-ethylcyclopropyl)methanol
CID 130553458
[1-(aminomethyl)-3-methylcyclohexyl]-(3,5-dimethoxyphenyl)methanol
CID 79123902
(4-bromo-5-chlorothiophen-2-yl)-(1-ethylcyclopentyl)methanamine
CID 102828032
[1-(aminomethyl)-3-methylcyclohexyl]-(3-methylthiophen-2-yl)methanol
CID 79137952
[1-(aminomethyl)-3-methylcyclohexyl]-(3-methylphenyl)methanol
CID 79138054
(4-bromo-5-chlorothiophen-2-yl)-(2-methyloxolan-2-yl)methanol
CID 102835170
[1-(aminomethyl)-3-methylcyclohexyl]-(1-benzothiophen-3-yl)methanol
CID 79138166
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethanol
CID 103165549
[1-(aminomethyl)-3-methylcyclohexyl]-(thiolan-3-yl)methanol
CID 107133800

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol?
The IUPAC name of [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol (CID 102845386) is [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol.
What is the SMILES notation for [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol?
The canonical SMILES for [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol is CC1CCCC(CN)(C(O)c2cc(Br)c(Cl)s2)C1.
What is the InChIKey of [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol?
The InChIKey is LVZZEWDAFNWDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNOS/c1-8-3-2-4-13(6-8,7-16)11(17)10-5-9(14)12(15)18-10/h5,8,11,17H,2-4,6-7,16H2,1H3.
What are the key properties of [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol?
[1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol has a molecular weight of 352.73 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3-methylcyclohexyl]-(4-bromo-5-chlorothiophen-2-yl)methanol is sourced from PubChem (CID 102845386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).