4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid

C17H23NO2 — CID 122124229

IUPAC4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CC3(CCCCC3)C2)cc1
InChIInChI=1S/C17H23NO2/c19-16(20)14-6-4-13(5-7-14)12-18-15-10-17(11-15)8-2-1-3-9-17/h4-7,15,18H,1-3,8-12H2,(H,19,20)
InChIKeyXVPIAPGFLLSZEV-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.59
Rot. Bonds4

About 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid

4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid (PubChem CID 122124229) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid
PubChem CID122124229
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CC3(CCCCC3)C2)cc1
InChIInChI=1S/C17H23NO2/c19-16(20)14-6-4-13(5-7-14)12-18-15-10-17(11-15)8-2-1-3-9-17/h4-7,15,18H,1-3,8-12H2,(H,19,20)
InChIKeyXVPIAPGFLLSZEV-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
2-(benzylamino)-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 126573863
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
CID 122032866
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 115437664
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760

Frequently Asked Questions

What is the IUPAC name of 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid (CID 122124229) is 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC2CC3(CCCCC3)C2)cc1.
What is the InChIKey of 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid?
The InChIKey is XVPIAPGFLLSZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-16(20)14-6-4-13(5-7-14)12-18-15-10-17(11-15)8-2-1-3-9-17/h4-7,15,18H,1-3,8-12H2,(H,19,20).
What are the key properties of 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid?
4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 122124229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).