3-amino-3-heptylpentane-1,5-diol

C12H27NO2 — CID 19773917

IUPAC3-amino-3-heptylpentane-1,5-diol
SMILESCCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C12H27NO2/c1-2-3-4-5-6-7-12(13,8-10-14)9-11-15/h14-15H,2-11,13H2,1H3
InChIKeyGFFQAEZCFZKKNA-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.81
Rot. Bonds10

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

3-amino-3-heptylpentane-1,5-diol (PubChem CID 19773917) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 3-amino-3-heptylpentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-heptylpentane-1,5-diol
PubChem CID19773917
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name3-amino-3-heptylpentane-1,5-diol
SMILESCCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C12H27NO2/c1-2-3-4-5-6-7-12(13,8-10-14)9-11-15/h14-15H,2-11,13H2,1H3
InChIKeyGFFQAEZCFZKKNA-UHFFFAOYSA-N
XLogP1.81
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-3-heptylpentane-1,5-diol with MolForge

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

Launch Full Analysis

Related Compounds

1,3-Propanediol, 2-amino-2-tetradecyl-
CID 9860720
2-Amino-2-pentadecylpropane-1,3-diol
CID 10266875
2-Amino-2-dodecylpropane-1,3-diol
CID 10539234
2-Amino-2-icosylpropane-1,3-diol
CID 10571288
2-Amino-2-decylpropane-1,3-diol
CID 10633304
2-Amino-2-hexadecylpropane-1,3-diol
CID 10663185
2-Amino-2-octadecylpropane-1,3-diol
CID 10712432
2-Amino-2-tridecylpropane-1,3-diol
CID 10849886
(1-Aminocycloheptyl)methanol
CID 51072289
2-Amino-2-docosylpropane-1,3-diol
CID 10810970
2-Amino-2-octylpropane-1,3-diol
CID 10845836
4-Amino-4-(3-hydroxypropyl)heptane-1,7-diol
CID 4090108

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-heptylpentane-1,5-diol?
The IUPAC name of 3-amino-3-heptylpentane-1,5-diol (CID 19773917) is 3-amino-3-heptylpentane-1,5-diol.
What is the SMILES notation for 3-amino-3-heptylpentane-1,5-diol?
The canonical SMILES for 3-amino-3-heptylpentane-1,5-diol is CCCCCCCC(N)(CCO)CCO.
What is the InChIKey of 3-amino-3-heptylpentane-1,5-diol?
The InChIKey is GFFQAEZCFZKKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-2-3-4-5-6-7-12(13,8-10-14)9-11-15/h14-15H,2-11,13H2,1H3.
What are the key properties of 3-amino-3-heptylpentane-1,5-diol?
3-amino-3-heptylpentane-1,5-diol has a molecular weight of 217.35 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-heptylpentane-1,5-diol is sourced from PubChem (CID 19773917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).