(2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol

C12H24ClNO3 — CID 140917588

IUPAC(2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol
SMILESCC1CC(OC[C@@H](O)CNCCO)CCC1Cl
InChIInChI=1S/C12H24ClNO3/c1-9-6-11(2-3-12(9)13)17-8-10(16)7-14-4-5-15/h9-12,14-16H,2-8H2,1H3/t9?,10-,11?,12?/m0/s1
InChIKeyVLDHZELAKOBSMJ-GHNGPNRHSA-N
MW265.78 g/mol
LogP0.74
Rot. Bonds7

About (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol

(2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol (PubChem CID 140917588) has the molecular formula C12H24ClNO3 and a molecular weight of 265.78 g/mol. Its IUPAC name is (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol
PubChem CID140917588
Molecular FormulaC12H24ClNO3
Molecular Weight265.78 g/mol
Exact Mass265.14
IUPAC Name(2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol
SMILESCC1CC(OC[C@@H](O)CNCCO)CCC1Cl
InChIInChI=1S/C12H24ClNO3/c1-9-6-11(2-3-12(9)13)17-8-10(16)7-14-4-5-15/h9-12,14-16H,2-8H2,1H3/t9?,10-,11?,12?/m0/s1
InChIKeyVLDHZELAKOBSMJ-GHNGPNRHSA-N
XLogP0.74
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethylamino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60632831
1-(4-methoxybutylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60970955
1-(4-methylcyclohexyl)oxy-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63964882
1-(2-cyclopentyloxyethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 63828739
1-(tert-butylamino)-3-(3,4-dimethylcyclohexyl)oxypropan-2-ol
CID 115476156
1-(4-methylcyclohexyl)oxy-3-[3-[methyl(propan-2-yl)amino]propylamino]propan-2-ol
CID 106045618
1-(3-methylcyclohexyl)oxy-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760159
1-(4-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226621
1-(3-methylcyclohexyl)oxy-3-[3-[methyl(propan-2-yl)amino]propylamino]propan-2-ol
CID 106045638
3-[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]propanamide
CID 54938914
1-cyclopentyloxy-3-(2-ethoxyethylamino)propan-2-ol
CID 60909932
1-(ethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 43166266

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol?
The IUPAC name of (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol (CID 140917588) is (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol is CC1CC(OC[C@@H](O)CNCCO)CCC1Cl.
What is the InChIKey of (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol?
The InChIKey is VLDHZELAKOBSMJ-GHNGPNRHSA-N. The full InChI is InChI=1S/C12H24ClNO3/c1-9-6-11(2-3-12(9)13)17-8-10(16)7-14-4-5-15/h9-12,14-16H,2-8H2,1H3/t9?,10-,11?,12?/m0/s1.
What are the key properties of (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol?
(2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol has a molecular weight of 265.78 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloro-3-methylcyclohexyl)oxy-3-(2-hydroxyethylamino)propan-2-ol is sourced from PubChem (CID 140917588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).