[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol

C14H22BrNO2 — CID 79135610

IUPAC[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol
SMILESCC1(C)CCC(CN)(C(O)c2ccc(Br)o2)CC1
InChIInChI=1S/C14H22BrNO2/c1-13(2)5-7-14(9-16,8-6-13)12(17)10-3-4-11(15)18-10/h3-4,12,17H,5-9,16H2,1-2H3
InChIKeyMQCGYTKZUBUMCH-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.62
Rot. Bonds3

About [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol

[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol (PubChem CID 79135610) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol
PubChem CID79135610
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol
SMILESCC1(C)CCC(CN)(C(O)c2ccc(Br)o2)CC1
InChIInChI=1S/C14H22BrNO2/c1-13(2)5-7-14(9-16,8-6-13)12(17)10-3-4-11(15)18-10/h3-4,12,17H,5-9,16H2,1-2H3
InChIKeyMQCGYTKZUBUMCH-UHFFFAOYSA-N
XLogP3.62
TPSA59.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol?
The IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol (CID 79135610) is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol?
The canonical SMILES for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol is CC1(C)CCC(CN)(C(O)c2ccc(Br)o2)CC1.
What is the InChIKey of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol?
The InChIKey is MQCGYTKZUBUMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-13(2)5-7-14(9-16,8-6-13)12(17)10-3-4-11(15)18-10/h3-4,12,17H,5-9,16H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol?
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol has a molecular weight of 316.24 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(5-bromofuran-2-yl)methanol is sourced from PubChem (CID 79135610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).