1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine

C12H27NO — CID 66232455

IUPAC1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine
SMILESCCCNC(C)COCCC(C)(C)C
InChIInChI=1S/C12H27NO/c1-6-8-13-11(2)10-14-9-7-12(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyPTAIMKMRXGZZNP-UHFFFAOYSA-N
MW201.35 g/mol
LogP2.83
Rot. Bonds7

About 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine

1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine (PubChem CID 66232455) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine
PubChem CID66232455
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine
SMILESCCCNC(C)COCCC(C)(C)C
InChIInChI=1S/C12H27NO/c1-6-8-13-11(2)10-14-9-7-12(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyPTAIMKMRXGZZNP-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine?
The IUPAC name of 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine (CID 66232455) is 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine is CCCNC(C)COCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine?
The InChIKey is PTAIMKMRXGZZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO/c1-6-8-13-11(2)10-14-9-7-12(3,4)5/h11,13H,6-10H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine?
1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine has a molecular weight of 201.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-N-propylpropan-2-amine is sourced from PubChem (CID 66232455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).