2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine

C16H37NO2 — CID 19889990

IUPAC2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine
SMILESCCC(C)(O)CO.CCCCCN(C)CCCCC
InChIInChI=1S/C11H25N.C5H12O2/c1-4-6-8-10-12(3)11-9-7-5-2;1-3-5(2,7)4-6/h4-11H2,1-3H3;6-7H,3-4H2,1-2H3
InChIKeyXFWCHQXLAHUCHU-UHFFFAOYSA-N
MW275.48 g/mol
LogP3.44
Rot. Bonds10

About 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine

2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine (PubChem CID 19889990) has the molecular formula C16H37NO2 and a molecular weight of 275.48 g/mol. Its IUPAC name is 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine.

Molecular Properties

Compound Name2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine
PubChem CID19889990
Molecular FormulaC16H37NO2
Molecular Weight275.48 g/mol
Exact Mass275.28
IUPAC Name2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine
SMILESCCC(C)(O)CO.CCCCCN(C)CCCCC
InChIInChI=1S/C11H25N.C5H12O2/c1-4-6-8-10-12(3)11-9-7-5-2;1-3-5(2,7)4-6/h4-11H2,1-3H3;6-7H,3-4H2,1-2H3
InChIKeyXFWCHQXLAHUCHU-UHFFFAOYSA-N
XLogP3.44
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine?
The IUPAC name of 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine (CID 19889990) is 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine.
What is the SMILES notation for 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine?
The canonical SMILES for 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine is CCC(C)(O)CO.CCCCCN(C)CCCCC.
What is the InChIKey of 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine?
The InChIKey is XFWCHQXLAHUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N.C5H12O2/c1-4-6-8-10-12(3)11-9-7-5-2;1-3-5(2,7)4-6/h4-11H2,1-3H3;6-7H,3-4H2,1-2H3.
What are the key properties of 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine?
2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine has a molecular weight of 275.48 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane-1,2-diol;N-methyl-N-pentylpentan-1-amine is sourced from PubChem (CID 19889990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).