4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid

C18H21NO2 — CID 63423076

IUPAC4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid
SMILESCc1cccc(CCC(C)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H21NO2/c1-13-4-3-5-15(12-13)7-6-14(2)19-17-10-8-16(9-11-17)18(20)21/h3-5,8-12,14,19H,6-7H2,1-2H3,(H,20,21)
InChIKeyOWHSUWTVUFPOCX-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.13
Rot. Bonds6

About 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid

4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid (PubChem CID 63423076) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid
PubChem CID63423076
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid
SMILESCc1cccc(CCC(C)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H21NO2/c1-13-4-3-5-15(12-13)7-6-14(2)19-17-10-8-16(9-11-17)18(20)21/h3-5,8-12,14,19H,6-7H2,1-2H3,(H,20,21)
InChIKeyOWHSUWTVUFPOCX-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol
CID 107678447
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
CID 114828452
N-[4-(butan-2-ylamino)phenyl]-2-(3-methylphenyl)acetamide
CID 112980500
N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline
CID 63441597
N-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]acetamide
CID 61171893
2,2-dimethyl-3-[4-(3-methylphenyl)butan-2-ylamino]propanamide
CID 103917148
ethane;methanol;1-methyl-3-(3-methylbutyl)benzene
CID 144705800
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid?
The IUPAC name of 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid (CID 63423076) is 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid.
What is the SMILES notation for 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid?
The canonical SMILES for 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid is Cc1cccc(CCC(C)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid?
The InChIKey is OWHSUWTVUFPOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-4-3-5-15(12-13)7-6-14(2)19-17-10-8-16(9-11-17)18(20)21/h3-5,8-12,14,19H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid?
4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid is sourced from PubChem (CID 63423076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).