4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid

C19H17NO2 — CID 122494547

IUPAC4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C19H17NO2/c21-19(22)17-9-7-15(8-10-17)2-1-14-3-5-16(6-4-14)13-20-18-11-12-18/h3-10,18,20H,11-13H2,(H,21,22)
InChIKeyAVLPWAFNLPRSLE-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.04
Rot. Bonds4

About 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid

4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid (PubChem CID 122494547) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
PubChem CID122494547
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C19H17NO2/c21-19(22)17-9-7-15(8-10-17)2-1-14-3-5-16(6-4-14)13-20-18-11-12-18/h3-10,18,20H,11-13H2,(H,21,22)
InChIKeyAVLPWAFNLPRSLE-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
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-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide
CID 141228030
4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
CID 122032866
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid (CID 122494547) is 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccc(CNC3CC3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid?
The InChIKey is AVLPWAFNLPRSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c21-19(22)17-9-7-15(8-10-17)2-1-14-3-5-16(6-4-14)13-20-18-11-12-18/h3-10,18,20H,11-13H2,(H,21,22).
What are the key properties of 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid?
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 122494547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).