4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid

C19H22ClNO2 — CID 122045862

IUPAC4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
SMILESCc1ccc(CNC(CCC(=O)O)Cc2ccccc2)cc1Cl
InChIInChI=1S/C19H22ClNO2/c1-14-7-8-16(12-18(14)20)13-21-17(9-10-19(22)23)11-15-5-3-2-4-6-15/h2-8,12,17,21H,9-11,13H2,1H3,(H,22,23)
InChIKeyHEDYFIMEAIUJNH-UHFFFAOYSA-N
MW331.84 g/mol
LogP4.21
Rot. Bonds8

About 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid

4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid (PubChem CID 122045862) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
PubChem CID122045862
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
SMILESCc1ccc(CNC(CCC(=O)O)Cc2ccccc2)cc1Cl
InChIInChI=1S/C19H22ClNO2/c1-14-7-8-16(12-18(14)20)13-21-17(9-10-19(22)23)11-15-5-3-2-4-6-15/h2-8,12,17,21H,9-11,13H2,1H3,(H,22,23)
InChIKeyHEDYFIMEAIUJNH-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511969
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[(3,4-dimethoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511858
5-phenyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)pentanoic acid
CID 122045767
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
4-[[4-(methylcarbamoyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511914
4-[(4-cyclopropylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045700
4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid
CID 120511953

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid (CID 122045862) is 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid is Cc1ccc(CNC(CCC(=O)O)Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid?
The InChIKey is HEDYFIMEAIUJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-14-7-8-16(12-18(14)20)13-21-17(9-10-19(22)23)11-15-5-3-2-4-6-15/h2-8,12,17,21H,9-11,13H2,1H3,(H,22,23).
What are the key properties of 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid?
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid has a molecular weight of 331.84 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122045862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).