4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid

C16H23NO2 — CID 79356430

IUPAC4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
SMILESCc1ccc(C(=O)O)c(NCC2C(C)(C)C2(C)C)c1
InChIInChI=1S/C16H23NO2/c1-10-6-7-11(14(18)19)12(8-10)17-9-13-15(2,3)16(13,4)5/h6-8,13,17H,9H2,1-5H3,(H,18,19)
InChIKeySUHPNIKESIHQME-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.79
Rot. Bonds4

About 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid

4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid (PubChem CID 79356430) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
PubChem CID79356430
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
SMILESCc1ccc(C(=O)O)c(NCC2C(C)(C)C2(C)C)c1
InChIInChI=1S/C16H23NO2/c1-10-6-7-11(14(18)19)12(8-10)17-9-13-15(2,3)16(13,4)5/h6-8,13,17H,9H2,1-5H3,(H,18,19)
InChIKeySUHPNIKESIHQME-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 62710632
4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-3-carboxylic acid
CID 81243605
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
2-(4-hydroxypentylamino)-4-methylbenzoic acid
CID 106136495
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
CID 106305441
2-[(4-ethylmorpholin-2-yl)methylamino]-4-methylbenzoic acid
CID 114400372
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472
4-methyl-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 62710645

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid?
The IUPAC name of 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid (CID 79356430) is 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid.
What is the SMILES notation for 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid?
The canonical SMILES for 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid is Cc1ccc(C(=O)O)c(NCC2C(C)(C)C2(C)C)c1.
What is the InChIKey of 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid?
The InChIKey is SUHPNIKESIHQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10-6-7-11(14(18)19)12(8-10)17-9-13-15(2,3)16(13,4)5/h6-8,13,17H,9H2,1-5H3,(H,18,19).
What are the key properties of 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid?
4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid has a molecular weight of 261.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid is sourced from PubChem (CID 79356430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).