2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid

C17H26ClNO4 — CID 66527405

IUPAC2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CNC(CC(C)C)C(=O)O)cc(Cl)c1OCC
InChIInChI=1S/C17H26ClNO4/c1-5-22-15-9-12(8-13(18)16(15)23-6-2)10-19-14(17(20)21)7-11(3)4/h8-9,11,14,19H,5-7,10H2,1-4H3,(H,20,21)
InChIKeyZDDAQBQUKRPHEO-UHFFFAOYSA-N
MW343.85 g/mol
LogP3.73
Rot. Bonds10

About 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid

2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 66527405) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
PubChem CID66527405
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Name2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CNC(CC(C)C)C(=O)O)cc(Cl)c1OCC
InChIInChI=1S/C17H26ClNO4/c1-5-22-15-9-12(8-13(18)16(15)23-6-2)10-19-14(17(20)21)7-11(3)4/h8-9,11,14,19H,5-7,10H2,1-4H3,(H,20,21)
InChIKeyZDDAQBQUKRPHEO-UHFFFAOYSA-N
XLogP3.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527632
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
CID 66527925
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid (CID 66527405) is 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid is CCOc1cc(CNC(CC(C)C)C(=O)O)cc(Cl)c1OCC.
What is the InChIKey of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is ZDDAQBQUKRPHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO4/c1-5-22-15-9-12(8-13(18)16(15)23-6-2)10-19-14(17(20)21)7-11(3)4/h8-9,11,14,19H,5-7,10H2,1-4H3,(H,20,21).
What are the key properties of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid?
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 343.85 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66527405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).