2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid

C18H21Cl2NO2S — CID 122073105

IUPAC2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1ccc(-c2ccc(Cl)c(Cl)c2)s1)C(=O)O
InChIInChI=1S/C18H21Cl2NO2S/c1-11(2)7-13(18(22)23)9-21-10-14-4-6-17(24-14)12-3-5-15(19)16(20)8-12/h3-6,8,11,13,21H,7,9-10H2,1-2H3,(H,22,23)
InChIKeyHRBWONYZWHTWMU-UHFFFAOYSA-N
MW386.34 g/mol
LogP5.56
Rot. Bonds8

About 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid

2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073105) has the molecular formula C18H21Cl2NO2S and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073105
Molecular FormulaC18H21Cl2NO2S
Molecular Weight386.34 g/mol
Exact Mass385.07
IUPAC Name2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1ccc(-c2ccc(Cl)c(Cl)c2)s1)C(=O)O
InChIInChI=1S/C18H21Cl2NO2S/c1-11(2)7-13(18(22)23)9-21-10-14-4-6-17(24-14)12-3-5-15(19)16(20)8-12/h3-6,8,11,13,21H,7,9-10H2,1-2H3,(H,22,23)
InChIKeyHRBWONYZWHTWMU-UHFFFAOYSA-N
XLogP5.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid
CID 122127961
2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
N-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl]ethanamine
CID 43287359
N-[[5-(4-propan-2-ylphenyl)thiophen-2-yl]methyl]ethanamine
CID 43287239
N-[[5-(3,4-dichlorophenyl)thiophen-2-yl]methyl]cyclopropanamine
CID 43275244
(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510899
2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid (CID 122073105) is 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1ccc(-c2ccc(Cl)c(Cl)c2)s1)C(=O)O.
What is the InChIKey of 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is HRBWONYZWHTWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO2S/c1-11(2)7-13(18(22)23)9-21-10-14-4-6-17(24-14)12-3-5-15(19)16(20)8-12/h3-6,8,11,13,21H,7,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 386.34 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).