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

C5H14ClNO2 — CID 140998163

IUPAC1-amino-3-methylbutane-1,3-diol;hydrochloride
SMILESCC(C)(O)CC(N)O.Cl
InChIInChI=1S/C5H13NO2.ClH/c1-5(2,8)3-4(6)7;/h4,7-8H,3,6H2,1-2H3;1H
InChIKeyQNORPVCSXWIQIC-UHFFFAOYSA-N
MW155.62 g/mol
LogP-0.15
Rot. Bonds2

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

1-amino-3-methylbutane-1,3-diol;hydrochloride (PubChem CID 140998163) has the molecular formula C5H14ClNO2 and a molecular weight of 155.62 g/mol. Its IUPAC name is 1-amino-3-methylbutane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name1-amino-3-methylbutane-1,3-diol;hydrochloride
PubChem CID140998163
Molecular FormulaC5H14ClNO2
Molecular Weight155.62 g/mol
Exact Mass155.07
IUPAC Name1-amino-3-methylbutane-1,3-diol;hydrochloride
SMILESCC(C)(O)CC(N)O.Cl
InChIInChI=1S/C5H13NO2.ClH/c1-5(2,8)3-4(6)7;/h4,7-8H,3,6H2,1-2H3;1H
InChIKeyQNORPVCSXWIQIC-UHFFFAOYSA-N
XLogP-0.15
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.62
LogP ≤ 5-0.15
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

2-methylpentane-2,4-diol
CID 7870
1,4-diamino-3,3-dimethylbutan-1-ol
CID 123765615
2,5,5-trimethylhexane-2,4-diol
CID 13378216
(4S)-5-amino-2,4-dimethylpentan-2-ol
CID 97010229
5-amino-2,4-dimethylpentan-2-ol
CID 83681746
sodium 2-amino-4-hydroxy-4-methylpentanoate
CID 75481657
1-aminopropan-1-ol;hydrochloride
CID 18547293
1-aminopropane-1,2,2-triol
CID 89487611
4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol
CID 87814111
2,4-dimethylheptane-2,6-diol
CID 53400290
4-hydroxy-2,4-dimethylpentanamide
CID 89306477
1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate
CID 139628665

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methylbutane-1,3-diol;hydrochloride?
The IUPAC name of 1-amino-3-methylbutane-1,3-diol;hydrochloride (CID 140998163) is 1-amino-3-methylbutane-1,3-diol;hydrochloride.
What is the SMILES notation for 1-amino-3-methylbutane-1,3-diol;hydrochloride?
The canonical SMILES for 1-amino-3-methylbutane-1,3-diol;hydrochloride is CC(C)(O)CC(N)O.Cl.
What is the InChIKey of 1-amino-3-methylbutane-1,3-diol;hydrochloride?
The InChIKey is QNORPVCSXWIQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2.ClH/c1-5(2,8)3-4(6)7;/h4,7-8H,3,6H2,1-2H3;1H.
What are the key properties of 1-amino-3-methylbutane-1,3-diol;hydrochloride?
1-amino-3-methylbutane-1,3-diol;hydrochloride has a molecular weight of 155.62 g/mol, XLogP of -0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methylbutane-1,3-diol;hydrochloride is sourced from PubChem (CID 140998163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).