3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol

C12H27NO2 — CID 66227333

IUPAC3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol
SMILESCCCNC(CO)COCCC(C)(C)C
InChIInChI=1S/C12H27NO2/c1-5-7-13-11(9-14)10-15-8-6-12(2,3)4/h11,13-14H,5-10H2,1-4H3
InChIKeyNUFOBLZSVFVZOA-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.80
Rot. Bonds8

About 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol

3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol (PubChem CID 66227333) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol
PubChem CID66227333
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol
SMILESCCCNC(CO)COCCC(C)(C)C
InChIInChI=1S/C12H27NO2/c1-5-7-13-11(9-14)10-15-8-6-12(2,3)4/h11,13-14H,5-10H2,1-4H3
InChIKeyNUFOBLZSVFVZOA-UHFFFAOYSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-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-propoxy-2-(propylamino)propan-1-ol
CID 64808128
3-(2-cyclopropylethoxy)-2-(propylamino)propan-1-ol
CID 106206742
1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine
CID 66232455
1-(3,3-dimethylbutoxy)-N-ethylbutan-2-amine
CID 66231555
N-[1-cyclopropyl-2-(3,3-dimethylbutoxy)ethyl]propan-1-amine
CID 66233363
3-(cyclopropylmethoxy)-2-(propylamino)propan-1-ol
CID 64802807
4-(2-propoxyethoxy)-3-(propylamino)butan-1-ol
CID 64898660
5-methoxy-5-methyl-1-propoxy-N-propylhexan-2-amine
CID 103035628
2,2,8,8-tetramethyl-N-propylnonan-5-amine
CID 173351827
ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate
CID 66224989
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-(propylamino)butan-1-ol
CID 104560529
1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine
CID 66234263

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol?
The IUPAC name of 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol (CID 66227333) is 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol?
The canonical SMILES for 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol is CCCNC(CO)COCCC(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol?
The InChIKey is NUFOBLZSVFVZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-5-7-13-11(9-14)10-15-8-6-12(2,3)4/h11,13-14H,5-10H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol?
3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol has a molecular weight of 217.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)-2-(propylamino)propan-1-ol is sourced from PubChem (CID 66227333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).