(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride

C4H11Cl2NO — CID 55298277

IUPAC(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride
SMILESC[C@H](N)C(O)CCl.Cl
InChIInChI=1S/C4H10ClNO.ClH/c1-3(6)4(7)2-5;/h3-4,7H,2,6H2,1H3;1H/t3-,4?;/m0./s1
InChIKeyVYWGIVDSRBTZFJ-ZRCOPKFRSA-N
MW160.04 g/mol
LogP0.36
Rot. Bonds2

About (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride

(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride (PubChem CID 55298277) has the molecular formula C4H11Cl2NO and a molecular weight of 160.04 g/mol. Its IUPAC name is (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride
PubChem CID55298277
Molecular FormulaC4H11Cl2NO
Molecular Weight160.04 g/mol
Exact Mass159.02
IUPAC Name(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride
SMILESC[C@H](N)C(O)CCl.Cl
InChIInChI=1S/C4H10ClNO.ClH/c1-3(6)4(7)2-5;/h3-4,7H,2,6H2,1H3;1H/t3-,4?;/m0./s1
InChIKeyVYWGIVDSRBTZFJ-ZRCOPKFRSA-N
XLogP0.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.04
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-amino-1-chlorobutan-2-ol
CID 154700575
(2R,3R)-3-aminobutane-1,2-diol
CID 14325608
(2S,4S,5S)-5-aminohexane-2,4-diol
CID 88882738
(2S,3S)-2-aminohexan-3-ol
CID 55285025
(2S)-3-aminobutan-2-ol
CID 90804830
(2R)-3-aminobutan-2-ol
CID 141331265
1-amino-3-chloropropane-1,2-diol;phosphoric acid
CID 175174483
(2R,3R)-butane-2,3-diamine;dihydrochloride
CID 90474575
1-chloro-2-methylpropane;methanol
CID 88619830
aminomethyl-dihydroxy-methylphosphanium
CID 6395030
(2R,3R)-3-aminobutan-2-ol;hydron
CID 173377832
ethane-1,1-diamine;ethane-1,2-diol
CID 88638607

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride (CID 55298277) is (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride is C[C@H](N)C(O)CCl.Cl.
What is the InChIKey of (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride?
The InChIKey is VYWGIVDSRBTZFJ-ZRCOPKFRSA-N. The full InChI is InChI=1S/C4H10ClNO.ClH/c1-3(6)4(7)2-5;/h3-4,7H,2,6H2,1H3;1H/t3-,4?;/m0./s1.
What are the key properties of (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride?
(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride has a molecular weight of 160.04 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-chlorobutan-2-ol;hydrochloride is sourced from PubChem (CID 55298277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).