3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol

C13H27NO3 — CID 114197074

IUPAC3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol
SMILESCOCC(N)C(CO)OCC1CCCC(C)C1
InChIInChI=1S/C13H27NO3/c1-10-4-3-5-11(6-10)8-17-13(7-15)12(14)9-16-2/h10-13,15H,3-9,14H2,1-2H3
InChIKeyDMWLZYBZDAZVQH-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.16
Rot. Bonds7

About 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol

3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol (PubChem CID 114197074) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol.

Molecular Properties

Compound Name3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol
PubChem CID114197074
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol
SMILESCOCC(N)C(CO)OCC1CCCC(C)C1
InChIInChI=1S/C13H27NO3/c1-10-4-3-5-11(6-10)8-17-13(7-15)12(14)9-16-2/h10-13,15H,3-9,14H2,1-2H3
InChIKeyDMWLZYBZDAZVQH-UHFFFAOYSA-N
XLogP1.16
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4S)-4-amino-6-cyclohexyl-1-propan-2-yloxyhexane-2,3-diol
CID 18632651
(2S,3R,4S)-4-amino-6-cyclohexyl-1-propan-2-yloxyhexane-2,3-diol
CID 18632654
(1S,2S)-2-amino-3-cyclohexyl-1-[(2S,3R)-3-ethyloxiran-2-yl]propan-1-ol
CID 22848261
(3S,6R)-5-amino-2,3-diethyl-6-(hydroxymethyl)oxan-4-ol
CID 53882149
(1S,2S)-2-amino-3-cyclohexyl-1-[(2R,3R)-3-ethyloxiran-2-yl]propan-1-ol
CID 56622394
(3R,4S,5R)-3-(2-aminoethoxy)-2,5,6-trimethyloxan-4-ol
CID 57620399
(2S,4S)-4-amino-6-methyl-2-propan-2-yloxan-3-ol
CID 58281220
(2R,4R,5S)-3-amino-5-ethyl-2-(hydroxymethyl)-6-methyloxan-4-ol
CID 58631003
Actinium;[5-hydroxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]azanide
CID 59087028
(3R,4S,6S)-4-amino-2-methyl-6-propan-2-yloxane-3,5-diol
CID 59680703
(2S,4S,5R)-5-amino-6-methyl-2-propan-2-yloxane-3,4-diol
CID 59680757
(2S,3R,5R)-5-amino-6-methyl-2-propan-2-yloxane-3,4-diol
CID 59828172

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol?
The IUPAC name of 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol (CID 114197074) is 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol.
What is the SMILES notation for 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol?
The canonical SMILES for 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol is COCC(N)C(CO)OCC1CCCC(C)C1.
What is the InChIKey of 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol?
The InChIKey is DMWLZYBZDAZVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-10-4-3-5-11(6-10)8-17-13(7-15)12(14)9-16-2/h10-13,15H,3-9,14H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol?
3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol has a molecular weight of 245.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-2-[(3-methylcyclohexyl)methoxy]butan-1-ol is sourced from PubChem (CID 114197074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).