3-amino-3-butylpentane-1,5-diol

C9H21NO2 — CID 21496904

IUPAC3-amino-3-butylpentane-1,5-diol
SMILESCCCCC(N)(CCO)CCO
InChIInChI=1S/C9H21NO2/c1-2-3-4-9(10,5-7-11)6-8-12/h11-12H,2-8,10H2,1H3
InChIKeyZVCGQVSMIQDSQJ-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.64
Rot. Bonds7

About 3-amino-3-butylpentane-1,5-diol

3-amino-3-butylpentane-1,5-diol (PubChem CID 21496904) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-amino-3-butylpentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-butylpentane-1,5-diol
PubChem CID21496904
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name3-amino-3-butylpentane-1,5-diol
SMILESCCCCC(N)(CCO)CCO
InChIInChI=1S/C9H21NO2/c1-2-3-4-9(10,5-7-11)6-8-12/h11-12H,2-8,10H2,1H3
InChIKeyZVCGQVSMIQDSQJ-UHFFFAOYSA-N
XLogP0.64
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-butylpentane-1,5-diol?
The IUPAC name of 3-amino-3-butylpentane-1,5-diol (CID 21496904) is 3-amino-3-butylpentane-1,5-diol.
What is the SMILES notation for 3-amino-3-butylpentane-1,5-diol?
The canonical SMILES for 3-amino-3-butylpentane-1,5-diol is CCCCC(N)(CCO)CCO.
What is the InChIKey of 3-amino-3-butylpentane-1,5-diol?
The InChIKey is ZVCGQVSMIQDSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-2-3-4-9(10,5-7-11)6-8-12/h11-12H,2-8,10H2,1H3.
What are the key properties of 3-amino-3-butylpentane-1,5-diol?
3-amino-3-butylpentane-1,5-diol has a molecular weight of 175.27 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-butylpentane-1,5-diol is sourced from PubChem (CID 21496904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).