4-[(4-tert-butylphenyl)methylamino]benzoic acid

C18H21NO2 — CID 18990081

IUPAC4-[(4-tert-butylphenyl)methylamino]benzoic acid
SMILESCC(C)(C)c1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H21NO2/c1-18(2,3)15-8-4-13(5-9-15)12-19-16-10-6-14(7-11-16)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
InChIKeyVWPUKTRCHMPKBI-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.29
Rot. Bonds4

About 4-[(4-tert-butylphenyl)methylamino]benzoic acid

4-[(4-tert-butylphenyl)methylamino]benzoic acid (PubChem CID 18990081) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methylamino]benzoic acid
PubChem CID18990081
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[(4-tert-butylphenyl)methylamino]benzoic acid
SMILESCC(C)(C)c1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H21NO2/c1-18(2,3)15-8-4-13(5-9-15)12-19-16-10-6-14(7-11-16)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
InChIKeyVWPUKTRCHMPKBI-UHFFFAOYSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

p-Acetamidobenzoic acid
CID 19266
Tamibarotene
CID 108143
Ro 40-6055
CID 2126
4-(Dimethylamino)benzoic acid
CID 12092
4-(Hexadecylamino)benzoic acid
CID 47263
Amsilarotene
CID 9800306
Bms753
CID 9884820
4-(Methylamino)benzoic acid
CID 66345
Benzoic acid, 4-(diethylamino)-
CID 79480
4-(Benzoylamino)benzoic acid
CID 252597
4-(Butylamino)benzoic acid
CID 95946
4-(Benzylamino)benzoic acid
CID 853546

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)methylamino]benzoic acid (CID 18990081) is 4-[(4-tert-butylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)methylamino]benzoic acid is CC(C)(C)c1ccc(CNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methylamino]benzoic acid?
The InChIKey is VWPUKTRCHMPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(2,3)15-8-4-13(5-9-15)12-19-16-10-6-14(7-11-16)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-tert-butylphenyl)methylamino]benzoic acid?
4-[(4-tert-butylphenyl)methylamino]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 18990081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).