1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate

C15H35NO2 — CID 143717743

IUPAC1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate
SMILESCC.CC(C)NCC(C(C)C)C(O)C1CCC1.O
InChIInChI=1S/C13H27NO.C2H6.H2O/c1-9(2)12(8-14-10(3)4)13(15)11-6-5-7-11;1-2;/h9-15H,5-8H2,1-4H3;1-2H3;1H2
InChIKeyUECQOHIYCBKQRJ-UHFFFAOYSA-N
MW261.45 g/mol
LogP2.62
Rot. Bonds6

About 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate

1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate (PubChem CID 143717743) has the molecular formula C15H35NO2 and a molecular weight of 261.45 g/mol. Its IUPAC name is 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate.

Molecular Properties

Compound Name1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate
PubChem CID143717743
Molecular FormulaC15H35NO2
Molecular Weight261.45 g/mol
Exact Mass261.27
IUPAC Name1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate
SMILESCC.CC(C)NCC(C(C)C)C(O)C1CCC1.O
InChIInChI=1S/C13H27NO.C2H6.H2O/c1-9(2)12(8-14-10(3)4)13(15)11-6-5-7-11;1-2;/h9-15H,5-8H2,1-4H3;1-2H3;1H2
InChIKeyUECQOHIYCBKQRJ-UHFFFAOYSA-N
XLogP2.62
TPSA63.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate 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

5,6-Dimethyl-3-(methylamino)octan-4-ol
CID 20658869
trans-(1S,2S)-2-[(propan-2-ylamino)methyl]cycloheptan-1-ol
CID 59744976
3-[(4-Ethylcyclohexyl)amino]cyclobutan-1-ol
CID 65973940
1-[1-(2-Methylcyclobutyl)butylamino]butan-1-ol
CID 71071425
1-[1-(2-Methylcyclobutyl)butylamino]propan-1-ol
CID 89249168
3-[4-(2-Methylcyclobutyl)butylamino]propan-1-ol
CID 89249169
1-[(4-Hydroxy-2-methyloctan-3-yl)amino]butane-1,3-diol
CID 91194963
3-[4-(2-Hydroxyethyl)azetidin-2-yl]butan-2-ol
CID 91314722
(3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol
CID 91333919
1-Cyclobutyl-2-piperidin-2-ylethanol
CID 105440843
2-Cyclobutylpiperidin-4-ol
CID 115012105
2,6-Di(propan-2-yl)piperidin-4-ol
CID 121244461

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate?
The IUPAC name of 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate (CID 143717743) is 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate.
What is the SMILES notation for 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate?
The canonical SMILES for 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate is CC.CC(C)NCC(C(C)C)C(O)C1CCC1.O.
What is the InChIKey of 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate?
The InChIKey is UECQOHIYCBKQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO.C2H6.H2O/c1-9(2)12(8-14-10(3)4)13(15)11-6-5-7-11;1-2;/h9-15H,5-8H2,1-4H3;1-2H3;1H2.
What are the key properties of 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate?
1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate has a molecular weight of 261.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-methyl-2-[(propan-2-ylamino)methyl]butan-1-ol;ethane;hydrate is sourced from PubChem (CID 143717743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).