2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid

C17H25Cl2NO2 — CID 122127961

IUPAC2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCCCCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H25Cl2NO2/c1-12(2)9-14(17(21)22)11-20-8-4-3-5-13-6-7-15(18)16(19)10-13/h6-7,10,12,14,20H,3-5,8-9,11H2,1-2H3,(H,21,22)
InChIKeyJVMRQNOYEYMBQU-UHFFFAOYSA-N
MW346.30 g/mol
LogP4.65
Rot. Bonds10

About 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid

2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid (PubChem CID 122127961) has the molecular formula C17H25Cl2NO2 and a molecular weight of 346.30 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid
PubChem CID122127961
Molecular FormulaC17H25Cl2NO2
Molecular Weight346.30 g/mol
Exact Mass345.13
IUPAC Name2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCCCCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H25Cl2NO2/c1-12(2)9-14(17(21)22)11-20-8-4-3-5-13-6-7-15(18)16(19)10-13/h6-7,10,12,14,20H,3-5,8-9,11H2,1-2H3,(H,21,22)
InChIKeyJVMRQNOYEYMBQU-UHFFFAOYSA-N
XLogP4.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid (CID 122127961) is 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCCCCc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid?
The InChIKey is JVMRQNOYEYMBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2NO2/c1-12(2)9-14(17(21)22)11-20-8-4-3-5-13-6-7-15(18)16(19)10-13/h6-7,10,12,14,20H,3-5,8-9,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid?
2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid has a molecular weight of 346.30 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).