3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride

C13H18ClNO2 — CID 164606797

IUPAC3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(CNC2CC2)cc1
InChIInChI=1S/C13H17NO2.ClH/c15-13(16)8-5-10-1-3-11(4-2-10)9-14-12-6-7-12;/h1-4,12,14H,5-9H2,(H,15,16);1H
InChIKeyMRKXRDOQFPWJQV-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.38
Rot. Bonds6

About 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride

3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride (PubChem CID 164606797) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride
PubChem CID164606797
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(CNC2CC2)cc1
InChIInChI=1S/C13H17NO2.ClH/c15-13(16)8-5-10-1-3-11(4-2-10)9-14-12-6-7-12;/h1-4,12,14H,5-9H2,(H,15,16);1H
InChIKeyMRKXRDOQFPWJQV-UHFFFAOYSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[(4-iodophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65478258
4-[(4-cyclopropylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 79977776
3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride
CID 67844766
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
N-[4-[(cyclopropylamino)methyl]phenyl]cyclohexanecarboxamide
CID 106910531
4-[(4-cyclopentylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122039059
3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid
CID 167934288

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride (CID 164606797) is 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc(CNC2CC2)cc1.
What is the InChIKey of 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride?
The InChIKey is MRKXRDOQFPWJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c15-13(16)8-5-10-1-3-11(4-2-10)9-14-12-6-7-12;/h1-4,12,14H,5-9H2,(H,15,16);1H.
What are the key properties of 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride?
3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride has a molecular weight of 255.74 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 164606797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).