1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol

C21H35NO2 — CID 3314979

IUPAC1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)CNC(C)c2ccccc2)C1
InChIInChI=1S/C21H35NO2/c1-15(2)20-11-10-16(3)12-21(20)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-9,15-17,19-23H,10-14H2,1-4H3
InChIKeyJTFAPYUEBOLXAA-UHFFFAOYSA-N
MW333.52 g/mol
LogP4.18
Rot. Bonds8

About 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol

1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol (PubChem CID 3314979) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol
PubChem CID3314979
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)CNC(C)c2ccccc2)C1
InChIInChI=1S/C21H35NO2/c1-15(2)20-11-10-16(3)12-21(20)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-9,15-17,19-23H,10-14H2,1-4H3
InChIKeyJTFAPYUEBOLXAA-UHFFFAOYSA-N
XLogP4.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
{3-[2-(Adamantan-1-YL)ethoxy]-2-hydroxypropyl}(1-phenylethyl)amine hydrochloride
CID 2882626
1-[(4-Tert-butylcyclohexyl)oxy]-3-[(1-phenylethyl)amino]-2-propanol hydrochloride
CID 2882825
CID 16196804
CID 16196804
(3R,6R)-6-benzhydryl-4-(benzylamino)oxan-3-ol
CID 71449063
(3S,6S)-6-benzhydryl-4-(benzylamino)oxan-3-ol
CID 71454497
(2R,3R,4R)-2-(4-phenylphenyl)pyrrolidine-3,4-diol;hydrochloride
CID 168293905
1-(4-Tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol
CID 2882826
CID 11958898
CID 11958898
(2S,3S,4S)-2-(4-phenylphenyl)pyrrolidine-3,4-diol;hydrochloride
CID 168270520
(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol
CID 44583423
(2S,3S)-3-(tert-butylamino)-2-methoxy-3-(4-methylphenyl)propan-1-ol
CID 44583456

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol?
The IUPAC name of 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol (CID 3314979) is 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol.
What is the SMILES notation for 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol?
The canonical SMILES for 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol is CC1CCC(C(C)C)C(OCC(O)CNC(C)c2ccccc2)C1.
What is the InChIKey of 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol?
The InChIKey is JTFAPYUEBOLXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-15(2)20-11-10-16(3)12-21(20)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-9,15-17,19-23H,10-14H2,1-4H3.
What are the key properties of 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol?
1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol has a molecular weight of 333.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol is sourced from PubChem (CID 3314979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).