1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol

C15H31NO3 — CID 107262769

IUPAC1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol
SMILESCCCCOCC(O)CNC1(CO)CCC(C)CC1
InChIInChI=1S/C15H31NO3/c1-3-4-9-19-11-14(18)10-16-15(12-17)7-5-13(2)6-8-15/h13-14,16-18H,3-12H2,1-2H3
InChIKeyIERDCIPHKPZIMC-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.69
Rot. Bonds9

About 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol

1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol (PubChem CID 107262769) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol
PubChem CID107262769
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol
SMILESCCCCOCC(O)CNC1(CO)CCC(C)CC1
InChIInChI=1S/C15H31NO3/c1-3-4-9-19-11-14(18)10-16-15(12-17)7-5-13(2)6-8-15/h13-14,16-18H,3-12H2,1-2H3
InChIKeyIERDCIPHKPZIMC-UHFFFAOYSA-N
XLogP1.69
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-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

1-butoxy-3-[[1-(hydroxymethyl)cyclobutyl]amino]propan-2-ol
CID 107263123
1-(cyclopropylmethoxy)-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol
CID 62551135
1-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989862
[1-(heptylamino)-4-methylcyclohexyl]methanol
CID 55086742
[4-methyl-1-(octylamino)cyclohexyl]methanol
CID 63476632
1-butoxy-3-[(3-methylcyclopentyl)amino]propan-2-ol
CID 107263143
1-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 62553532
1,1,1-trifluoro-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol
CID 63900670
1-[[1-(hydroxymethyl)cyclopentyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 62517581
[4-methyl-1-[(4-propoxyphenyl)methylamino]cyclohexyl]methanol
CID 62526048
[4-methyl-1-(2-propan-2-yloxyethylamino)cyclohexyl]methanol
CID 62552501
1-(2-butoxyethoxy)-3-[(2,4-dimethylcyclohexyl)amino]propan-2-ol
CID 63994700

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol?
The IUPAC name of 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol (CID 107262769) is 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol is CCCCOCC(O)CNC1(CO)CCC(C)CC1.
What is the InChIKey of 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol?
The InChIKey is IERDCIPHKPZIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-3-4-9-19-11-14(18)10-16-15(12-17)7-5-13(2)6-8-15/h13-14,16-18H,3-12H2,1-2H3.
What are the key properties of 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol?
1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol has a molecular weight of 273.42 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 107262769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).