3-aminoheptane-1,3-diol

C7H17NO2 — CID 154296556

IUPAC3-aminoheptane-1,3-diol
SMILESCCCCC(N)(O)CCO
InChIInChI=1S/C7H17NO2/c1-2-3-4-7(8,10)5-6-9/h9-10H,2-6,8H2,1H3
InChIKeyDQXSHYAJBLOABK-UHFFFAOYSA-N
MW147.22 g/mol
LogP0.21
Rot. Bonds5

About 3-aminoheptane-1,3-diol

3-aminoheptane-1,3-diol (PubChem CID 154296556) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is 3-aminoheptane-1,3-diol.

Molecular Properties

Compound Name3-aminoheptane-1,3-diol
PubChem CID154296556
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name3-aminoheptane-1,3-diol
SMILESCCCCC(N)(O)CCO
InChIInChI=1S/C7H17NO2/c1-2-3-4-7(8,10)5-6-9/h9-10H,2-6,8H2,1H3
InChIKeyDQXSHYAJBLOABK-UHFFFAOYSA-N
XLogP0.21
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-amino-3-methyloctan-1-ol
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3-amino-3-octadecylpentane-1,5-diol;hydrochloride
CID 173050553
3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
CID 173408839
(2R)-2-amino-2-methylhexan-1-ol
CID 55277892
4,4-dibutyloctan-1-ol
CID 58892760
6-aminodecane-1,5,6-triol
CID 57038818
3-amino-1,3-dihydroxynonadecan-4-one
CID 175005169
3-(aminomethyl)tridecane-1,3-diol
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CID 87121663

Frequently Asked Questions

What is the IUPAC name of 3-aminoheptane-1,3-diol?
The IUPAC name of 3-aminoheptane-1,3-diol (CID 154296556) is 3-aminoheptane-1,3-diol.
What is the SMILES notation for 3-aminoheptane-1,3-diol?
The canonical SMILES for 3-aminoheptane-1,3-diol is CCCCC(N)(O)CCO.
What is the InChIKey of 3-aminoheptane-1,3-diol?
The InChIKey is DQXSHYAJBLOABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2/c1-2-3-4-7(8,10)5-6-9/h9-10H,2-6,8H2,1H3.
What are the key properties of 3-aminoheptane-1,3-diol?
3-aminoheptane-1,3-diol has a molecular weight of 147.22 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoheptane-1,3-diol is sourced from PubChem (CID 154296556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).