4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid

C17H23NO2 — CID 22501789

IUPAC4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCC(C3CC3)CC2)cc1
InChIInChI=1S/C17H23NO2/c19-17(20)15-3-1-12(2-4-15)11-18-16-9-7-14(8-10-16)13-5-6-13/h1-4,13-14,16,18H,5-11H2,(H,19,20)
InChIKeyNBLDPUBASZFTBJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.44
Rot. Bonds5

About 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid

4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 22501789) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
PubChem CID22501789
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCC(C3CC3)CC2)cc1
InChIInChI=1S/C17H23NO2/c19-17(20)15-3-1-12(2-4-15)11-18-16-9-7-14(8-10-16)13-5-6-13/h1-4,13-14,16,18H,5-11H2,(H,19,20)
InChIKeyNBLDPUBASZFTBJ-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 65347580
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
CID 122032866
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 122030606
4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid
CID 122124229

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid (CID 22501789) is 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2CCC(C3CC3)CC2)cc1.
What is the InChIKey of 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is NBLDPUBASZFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-17(20)15-3-1-12(2-4-15)11-18-16-9-7-14(8-10-16)13-5-6-13/h1-4,13-14,16,18H,5-11H2,(H,19,20).
What are the key properties of 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid?
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 22501789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).