[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol

C18H28BrNO — CID 105404014

IUPAC[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol
SMILESCc1ccc(C(O)C2(CN)CCC(C(C)C)CC2)cc1Br
InChIInChI=1S/C18H28BrNO/c1-12(2)14-6-8-18(11-20,9-7-14)17(21)15-5-4-13(3)16(19)10-15/h4-5,10,12,14,17,21H,6-9,11,20H2,1-3H3
InChIKeyPJLXUGKHXAVUBY-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.58
Rot. Bonds4

About [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol

[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol (PubChem CID 105404014) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol
PubChem CID105404014
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol
SMILESCc1ccc(C(O)C2(CN)CCC(C(C)C)CC2)cc1Br
InChIInChI=1S/C18H28BrNO/c1-12(2)14-6-8-18(11-20,9-7-14)17(21)15-5-4-13(3)16(19)10-15/h4-5,10,12,14,17,21H,6-9,11,20H2,1-3H3
InChIKeyPJLXUGKHXAVUBY-UHFFFAOYSA-N
XLogP4.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol?
The IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol (CID 105404014) is [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol is Cc1ccc(C(O)C2(CN)CCC(C(C)C)CC2)cc1Br.
What is the InChIKey of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol?
The InChIKey is PJLXUGKHXAVUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-12(2)14-6-8-18(11-20,9-7-14)17(21)15-5-4-13(3)16(19)10-15/h4-5,10,12,14,17,21H,6-9,11,20H2,1-3H3.
What are the key properties of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol?
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol has a molecular weight of 354.33 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol is sourced from PubChem (CID 105404014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).