3-amino-3-chloropentane-1,5-diol

C5H12ClNO2 — CID 88510587

IUPAC3-amino-3-chloropentane-1,5-diol
SMILESNC(Cl)(CCO)CCO
InChIInChI=1S/C5H12ClNO2/c6-5(7,1-3-8)2-4-9/h8-9H,1-4,7H2
InChIKeyVEDLYKFMVPKQJP-UHFFFAOYSA-N
MW153.61 g/mol
LogP-0.35
Rot. Bonds4

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

3-amino-3-chloropentane-1,5-diol (PubChem CID 88510587) has the molecular formula C5H12ClNO2 and a molecular weight of 153.61 g/mol. Its IUPAC name is 3-amino-3-chloropentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-chloropentane-1,5-diol
PubChem CID88510587
Molecular FormulaC5H12ClNO2
Molecular Weight153.61 g/mol
Exact Mass153.06
IUPAC Name3-amino-3-chloropentane-1,5-diol
SMILESNC(Cl)(CCO)CCO
InChIInChI=1S/C5H12ClNO2/c6-5(7,1-3-8)2-4-9/h8-9H,1-4,7H2
InChIKeyVEDLYKFMVPKQJP-UHFFFAOYSA-N
XLogP-0.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-chloropentane-1,5-diol?
The IUPAC name of 3-amino-3-chloropentane-1,5-diol (CID 88510587) is 3-amino-3-chloropentane-1,5-diol.
What is the SMILES notation for 3-amino-3-chloropentane-1,5-diol?
The canonical SMILES for 3-amino-3-chloropentane-1,5-diol is NC(Cl)(CCO)CCO.
What is the InChIKey of 3-amino-3-chloropentane-1,5-diol?
The InChIKey is VEDLYKFMVPKQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO2/c6-5(7,1-3-8)2-4-9/h8-9H,1-4,7H2.
What are the key properties of 3-amino-3-chloropentane-1,5-diol?
3-amino-3-chloropentane-1,5-diol has a molecular weight of 153.61 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-chloropentane-1,5-diol is sourced from PubChem (CID 88510587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).