2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid

C19H22ClNO2 — CID 67215843

IUPAC2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1ccc(Cl)c(NCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C19H22ClNO2/c1-3-19(2,18(22)23)12-15-9-10-16(20)17(11-15)21-13-14-7-5-4-6-8-14/h4-11,21H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyWIQJHZHEIMZMDX-UHFFFAOYSA-N
MW331.84 g/mol
LogP5.00
Rot. Bonds7

About 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid

2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid (PubChem CID 67215843) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid
PubChem CID67215843
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1ccc(Cl)c(NCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C19H22ClNO2/c1-3-19(2,18(22)23)12-15-9-10-16(20)17(11-15)21-13-14-7-5-4-6-8-14/h4-11,21H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyWIQJHZHEIMZMDX-UHFFFAOYSA-N
XLogP5.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-chloro-5-methylaniline
CID 83290853
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid
CID 90150588
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentanoic acid
CID 107883005
2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide
CID 143422690
(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
CID 67215910
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
2-benzyl-2-methylbutanoate
CID 53446573
N-benzyl-2-ethyl-2-methylpentanamide
CID 135208385

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid (CID 67215843) is 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid is CCC(C)(Cc1ccc(Cl)c(NCc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid?
The InChIKey is WIQJHZHEIMZMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-3-19(2,18(22)23)12-15-9-10-16(20)17(11-15)21-13-14-7-5-4-6-8-14/h4-11,21H,3,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid?
2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid has a molecular weight of 331.84 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 67215843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).