1-butan-2-yloxyethanol;heptan-1-amine

C13H31NO2 — CID 18958719

IUPAC1-butan-2-yloxyethanol;heptan-1-amine
SMILESCCC(C)OC(C)O.CCCCCCCN
InChIInChI=1S/C7H17N.C6H14O2/c1-2-3-4-5-6-7-8;1-4-5(2)8-6(3)7/h2-8H2,1H3;5-7H,4H2,1-3H3
InChIKeyRSUOMKKAYHZKOZ-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.06
Rot. Bonds8

About 1-butan-2-yloxyethanol;heptan-1-amine

1-butan-2-yloxyethanol;heptan-1-amine (PubChem CID 18958719) has the molecular formula C13H31NO2 and a molecular weight of 233.40 g/mol. Its IUPAC name is 1-butan-2-yloxyethanol;heptan-1-amine.

Molecular Properties

Compound Name1-butan-2-yloxyethanol;heptan-1-amine
PubChem CID18958719
Molecular FormulaC13H31NO2
Molecular Weight233.40 g/mol
Exact Mass233.24
IUPAC Name1-butan-2-yloxyethanol;heptan-1-amine
SMILESCCC(C)OC(C)O.CCCCCCCN
InChIInChI=1S/C7H17N.C6H14O2/c1-2-3-4-5-6-7-8;1-4-5(2)8-6(3)7/h2-8H2,1H3;5-7H,4H2,1-3H3
InChIKeyRSUOMKKAYHZKOZ-UHFFFAOYSA-N
XLogP3.06
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butan-2-yloxyethanol;heptan-1-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-butan-2-yloxyethanol;heptan-1-amine?
The IUPAC name of 1-butan-2-yloxyethanol;heptan-1-amine (CID 18958719) is 1-butan-2-yloxyethanol;heptan-1-amine.
What is the SMILES notation for 1-butan-2-yloxyethanol;heptan-1-amine?
The canonical SMILES for 1-butan-2-yloxyethanol;heptan-1-amine is CCC(C)OC(C)O.CCCCCCCN.
What is the InChIKey of 1-butan-2-yloxyethanol;heptan-1-amine?
The InChIKey is RSUOMKKAYHZKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.C6H14O2/c1-2-3-4-5-6-7-8;1-4-5(2)8-6(3)7/h2-8H2,1H3;5-7H,4H2,1-3H3.
What are the key properties of 1-butan-2-yloxyethanol;heptan-1-amine?
1-butan-2-yloxyethanol;heptan-1-amine has a molecular weight of 233.40 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxyethanol;heptan-1-amine is sourced from PubChem (CID 18958719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).