3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride

C12H18ClNO2 — CID 70203026

IUPAC3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
SMILESCNC(C)(C)C(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-12(2,13-3)10(11(14)15)9-7-5-4-6-8-9;/h4-8,10,13H,1-3H3,(H,14,15);1H
InChIKeyCIJCSSXFVPDORL-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.27
Rot. Bonds4

About 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride

3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride (PubChem CID 70203026) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
PubChem CID70203026
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
SMILESCNC(C)(C)C(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-12(2,13-3)10(11(14)15)9-7-5-4-6-8-9;/h4-8,10,13H,1-3H3,(H,14,15);1H
InChIKeyCIJCSSXFVPDORL-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 70199608
(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
3,3-dichloro-2-phenylbutanoic acid
CID 22472453
2-phenylethane-1,1,1,2-tetracarboxylic acid
CID 69124313
3,3-dimethyl-5-oxo-2-phenylhexanoic acid
CID 54456459
3-methyl-2,3-diphenylpentanedioic acid
CID 175851061
(2R)-2-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylacetic acid
CID 62845633
3-hydroxy-2-methyl-2-(methylamino)-3-phenylpropanoic acid
CID 555334
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 131861613
2-hydroxy-2-methyl-4-oxo-3-phenylpentanoic acid
CID 134892401
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride?
The IUPAC name of 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride (CID 70203026) is 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride?
The canonical SMILES for 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride is CNC(C)(C)C(C(=O)O)c1ccccc1.Cl.
What is the InChIKey of 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride?
The InChIKey is CIJCSSXFVPDORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-12(2,13-3)10(11(14)15)9-7-5-4-6-8-9;/h4-8,10,13H,1-3H3,(H,14,15);1H.
What are the key properties of 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride?
3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 70203026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).