(3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol

C9H21NO2 — CID 163700719

IUPAC(3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol
SMILESCCC[C@H](O)C(CNC)COC
InChIInChI=1S/C9H21NO2/c1-4-5-9(11)8(6-10-2)7-12-3/h8-11H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyKATBMQYELAJDIB-GKAPJAKFSA-N
MW175.27 g/mol
LogP0.63
Rot. Bonds7

About (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol

(3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol (PubChem CID 163700719) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol.

Molecular Properties

Compound Name(3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol
PubChem CID163700719
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name(3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol
SMILESCCC[C@H](O)C(CNC)COC
InChIInChI=1S/C9H21NO2/c1-4-5-9(11)8(6-10-2)7-12-3/h8-11H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyKATBMQYELAJDIB-GKAPJAKFSA-N
XLogP0.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methoxymethyl)heptan-4-ol
CID 83051551
3-methoxy-1-N,2-N-dimethyl-2-N-pentan-2-ylpropane-1,2-diamine
CID 103225752
1,3-dimethoxyhexan-2-ol
CID 116711716
N-(1-methoxypropan-2-yl)-N,N',2-trimethylpropane-1,3-diamine
CID 62429833
N-(4-methoxybutan-2-yl)-N,N',2-trimethylpropane-1,3-diamine
CID 106915876
5-butylnonan-4-ol
CID 173066814
1-(methylamino)pentane-1,2-diol
CID 57263326
3-ethyl-1-methoxypentan-2-ol
CID 79568083
(2S,3S)-1,4-bis(methylamino)butane-2,3-diol
CID 100939749
octane-4,5-diol;hydrate
CID 141056272
3-(1-methoxypentan-2-ylamino)propane-1,2-diol
CID 77035883
1-[(1-methoxy-3-methylbutan-2-yl)amino]pentan-2-ol
CID 115719382

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol?
The IUPAC name of (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol (CID 163700719) is (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol.
What is the SMILES notation for (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol?
The canonical SMILES for (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol is CCC[C@H](O)C(CNC)COC.
What is the InChIKey of (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol?
The InChIKey is KATBMQYELAJDIB-GKAPJAKFSA-N. The full InChI is InChI=1S/C9H21NO2/c1-4-5-9(11)8(6-10-2)7-12-3/h8-11H,4-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol?
(3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol has a molecular weight of 175.27 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methoxy-2-(methylaminomethyl)hexan-3-ol is sourced from PubChem (CID 163700719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).