1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol

C18H27NO2 — CID 79124949

IUPAC1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol
SMILESNCC1(C2(O)CCCCC2c2ccccc2)CCOCC1
InChIInChI=1S/C18H27NO2/c19-14-17(10-12-21-13-11-17)18(20)9-5-4-8-16(18)15-6-2-1-3-7-15/h1-3,6-7,16,20H,4-5,8-14,19H2
InChIKeyMNRABPWUDXBPDN-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.83
Rot. Bonds3

About 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol

1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol (PubChem CID 79124949) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol
PubChem CID79124949
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol
SMILESNCC1(C2(O)CCCCC2c2ccccc2)CCOCC1
InChIInChI=1S/C18H27NO2/c19-14-17(10-12-21-13-11-17)18(20)9-5-4-8-16(18)15-6-2-1-3-7-15/h1-3,6-7,16,20H,4-5,8-14,19H2
InChIKeyMNRABPWUDXBPDN-UHFFFAOYSA-N
XLogP2.83
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol?
The IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol (CID 79124949) is 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol.
What is the SMILES notation for 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol?
The canonical SMILES for 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol is NCC1(C2(O)CCCCC2c2ccccc2)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol?
The InChIKey is MNRABPWUDXBPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c19-14-17(10-12-21-13-11-17)18(20)9-5-4-8-16(18)15-6-2-1-3-7-15/h1-3,6-7,16,20H,4-5,8-14,19H2.
What are the key properties of 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol?
1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol has a molecular weight of 289.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxan-4-yl]-2-phenylcyclohexan-1-ol is sourced from PubChem (CID 79124949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).