1-[bis(2-methylpropyl)amino]butan-1-ol

C12H27NO — CID 19909920

IUPAC1-[bis(2-methylpropyl)amino]butan-1-ol
SMILESCCCC(O)N(CC(C)C)CC(C)C
InChIInChI=1S/C12H27NO/c1-6-7-12(14)13(8-10(2)3)9-11(4)5/h10-12,14H,6-9H2,1-5H3
InChIKeyXNYHZQDXUVCHJF-UHFFFAOYSA-N
MW201.35 g/mol
LogP2.72
Rot. Bonds7

About 1-[bis(2-methylpropyl)amino]butan-1-ol

1-[bis(2-methylpropyl)amino]butan-1-ol (PubChem CID 19909920) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is 1-[bis(2-methylpropyl)amino]butan-1-ol.

Molecular Properties

Compound Name1-[bis(2-methylpropyl)amino]butan-1-ol
PubChem CID19909920
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name1-[bis(2-methylpropyl)amino]butan-1-ol
SMILESCCCC(O)N(CC(C)C)CC(C)C
InChIInChI=1S/C12H27NO/c1-6-7-12(14)13(8-10(2)3)9-11(4)5/h10-12,14H,6-9H2,1-5H3
InChIKeyXNYHZQDXUVCHJF-UHFFFAOYSA-N
XLogP2.72
TPSA23.47 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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[bis(2-methylpropyl)amino]butan-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

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropyl)amino]butan-1-ol?
The IUPAC name of 1-[bis(2-methylpropyl)amino]butan-1-ol (CID 19909920) is 1-[bis(2-methylpropyl)amino]butan-1-ol.
What is the SMILES notation for 1-[bis(2-methylpropyl)amino]butan-1-ol?
The canonical SMILES for 1-[bis(2-methylpropyl)amino]butan-1-ol is CCCC(O)N(CC(C)C)CC(C)C.
What is the InChIKey of 1-[bis(2-methylpropyl)amino]butan-1-ol?
The InChIKey is XNYHZQDXUVCHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO/c1-6-7-12(14)13(8-10(2)3)9-11(4)5/h10-12,14H,6-9H2,1-5H3.
What are the key properties of 1-[bis(2-methylpropyl)amino]butan-1-ol?
1-[bis(2-methylpropyl)amino]butan-1-ol has a molecular weight of 201.35 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropyl)amino]butan-1-ol is sourced from PubChem (CID 19909920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).