[1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol

C14H21BrN2O — CID 113469921

IUPAC[1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol
SMILESCC1CCC(CN)(C(O)c2cncc(Br)c2)CC1
InChIInChI=1S/C14H21BrN2O/c1-10-2-4-14(9-16,5-3-10)13(18)11-6-12(15)8-17-7-11/h6-8,10,13,18H,2-5,9,16H2,1H3
InChIKeyUERHQDISODRWNC-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.03
Rot. Bonds3

About [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol

[1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol (PubChem CID 113469921) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol
PubChem CID113469921
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name[1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol
SMILESCC1CCC(CN)(C(O)c2cncc(Br)c2)CC1
InChIInChI=1S/C14H21BrN2O/c1-10-2-4-14(9-16,5-3-10)13(18)11-6-12(15)8-17-7-11/h6-8,10,13,18H,2-5,9,16H2,1H3
InChIKeyUERHQDISODRWNC-UHFFFAOYSA-N
XLogP3.03
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol?
The IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol (CID 113469921) is [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol is CC1CCC(CN)(C(O)c2cncc(Br)c2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol?
The InChIKey is UERHQDISODRWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10-2-4-14(9-16,5-3-10)13(18)11-6-12(15)8-17-7-11/h6-8,10,13,18H,2-5,9,16H2,1H3.
What are the key properties of [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol?
[1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol has a molecular weight of 313.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-methylcyclohexyl]-(5-bromo-3-pyridinyl)methanol is sourced from PubChem (CID 113469921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).