1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol

C17H27NO2 — CID 64813393

IUPAC1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol
SMILESCC1CCC(OCC(O)(CN)c2ccccc2)CC1C
InChIInChI=1S/C17H27NO2/c1-13-8-9-16(10-14(13)2)20-12-17(19,11-18)15-6-4-3-5-7-15/h3-7,13-14,16,19H,8-12,18H2,1-2H3
InChIKeyFRMQTAKCRSHZBT-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.67
Rot. Bonds5

About 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol

1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol (PubChem CID 64813393) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol
PubChem CID64813393
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol
SMILESCC1CCC(OCC(O)(CN)c2ccccc2)CC1C
InChIInChI=1S/C17H27NO2/c1-13-8-9-16(10-14(13)2)20-12-17(19,11-18)15-6-4-3-5-7-15/h3-7,13-14,16,19H,8-12,18H2,1-2H3
InChIKeyFRMQTAKCRSHZBT-UHFFFAOYSA-N
XLogP2.67
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol?
The IUPAC name of 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol (CID 64813393) is 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol.
What is the SMILES notation for 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol?
The canonical SMILES for 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol is CC1CCC(OCC(O)(CN)c2ccccc2)CC1C.
What is the InChIKey of 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol?
The InChIKey is FRMQTAKCRSHZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13-8-9-16(10-14(13)2)20-12-17(19,11-18)15-6-4-3-5-7-15/h3-7,13-14,16,19H,8-12,18H2,1-2H3.
What are the key properties of 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol?
1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,4-dimethylcyclohexyl)oxy-2-phenylpropan-2-ol is sourced from PubChem (CID 64813393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).