2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid

C16H24ClNO4 — CID 66530968

IUPAC2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(Cl)c(CNC(CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C16H24ClNO4/c1-5-22-15-8-12(17)11(7-14(15)21-4)9-18-13(16(19)20)6-10(2)3/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyWVEJXJVHECFKIM-UHFFFAOYSA-N
MW329.82 g/mol
LogP3.34
Rot. Bonds9

About 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid

2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 66530968) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
PubChem CID66530968
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(Cl)c(CNC(CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C16H24ClNO4/c1-5-22-15-8-12(17)11(7-14(15)21-4)9-18-13(16(19)20)6-10(2)3/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyWVEJXJVHECFKIM-UHFFFAOYSA-N
XLogP3.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66529867
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66531822
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid (CID 66530968) is 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid is CCOc1cc(Cl)c(CNC(CC(C)C)C(=O)O)cc1OC.
What is the InChIKey of 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is WVEJXJVHECFKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO4/c1-5-22-15-8-12(17)11(7-14(15)21-4)9-18-13(16(19)20)6-10(2)3/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid?
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 329.82 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66530968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).