1-amino-3-chloropropane-1,1-diol;hydrochloride

C3H9Cl2NO2 — CID 175581235

IUPAC1-amino-3-chloropropane-1,1-diol;hydrochloride
SMILESCl.NC(O)(O)CCCl
InChIInChI=1S/C3H8ClNO2.ClH/c4-2-1-3(5,6)7;/h6-7H,1-2,5H2;1H
InChIKeyHKSALJDZHAXCCL-UHFFFAOYSA-N
MW162.02 g/mol
LogP-0.37
Rot. Bonds2

About 1-amino-3-chloropropane-1,1-diol;hydrochloride

1-amino-3-chloropropane-1,1-diol;hydrochloride (PubChem CID 175581235) has the molecular formula C3H9Cl2NO2 and a molecular weight of 162.02 g/mol. Its IUPAC name is 1-amino-3-chloropropane-1,1-diol;hydrochloride.

Molecular Properties

Compound Name1-amino-3-chloropropane-1,1-diol;hydrochloride
PubChem CID175581235
Molecular FormulaC3H9Cl2NO2
Molecular Weight162.02 g/mol
Exact Mass161.00
IUPAC Name1-amino-3-chloropropane-1,1-diol;hydrochloride
SMILESCl.NC(O)(O)CCCl
InChIInChI=1S/C3H8ClNO2.ClH/c4-2-1-3(5,6)7;/h6-7H,1-2,5H2;1H
InChIKeyHKSALJDZHAXCCL-UHFFFAOYSA-N
XLogP-0.37
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.02
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-dichloropentane-3,3-diol
CID 139889710
1-aminopropane-1,1,3-triol
CID 54460463
1,5-dichloro-3-ethylpentan-3-amine;hydrochloride
CID 175971568
1,6-dichloro-3-(2-chloroethyl)hexan-3-amine
CID 87494184
4-amino-4,4-dihydroxybutanamide
CID 174849803
1-chloro-3-methylpentan-3-ol
CID 537896
6-chloro-2,4,4-trimethylhexan-2-ol
CID 88929339
1-aminoundecane-1,1-diol
CID 21111671
1,4-dichlorobutane-1,1-diol
CID 102601961
1,1-dibromo-4-chlorobutan-1-ol
CID 54470219
1,5-dichloro-3-(methoxymethyl)pentan-3-amine
CID 87883260
2-amino-2,2-dichloroethanol;hydrochloride
CID 173208337

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-chloropropane-1,1-diol;hydrochloride?
The IUPAC name of 1-amino-3-chloropropane-1,1-diol;hydrochloride (CID 175581235) is 1-amino-3-chloropropane-1,1-diol;hydrochloride.
What is the SMILES notation for 1-amino-3-chloropropane-1,1-diol;hydrochloride?
The canonical SMILES for 1-amino-3-chloropropane-1,1-diol;hydrochloride is Cl.NC(O)(O)CCCl.
What is the InChIKey of 1-amino-3-chloropropane-1,1-diol;hydrochloride?
The InChIKey is HKSALJDZHAXCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClNO2.ClH/c4-2-1-3(5,6)7;/h6-7H,1-2,5H2;1H.
What are the key properties of 1-amino-3-chloropropane-1,1-diol;hydrochloride?
1-amino-3-chloropropane-1,1-diol;hydrochloride has a molecular weight of 162.02 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-chloropropane-1,1-diol;hydrochloride is sourced from PubChem (CID 175581235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).