3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid

C13H17NO2 — CID 105474317

IUPAC3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid
SMILESNC(c1ccc(CCC(=O)O)cc1)C1CC1
InChIInChI=1S/C13H17NO2/c14-13(11-6-7-11)10-4-1-9(2-5-10)3-8-12(15)16/h1-2,4-5,11,13H,3,6-8,14H2,(H,15,16)
InChIKeyWCESMTUNICUFKW-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.11
Rot. Bonds5

About 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid

3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid (PubChem CID 105474317) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid
PubChem CID105474317
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid
SMILESNC(c1ccc(CCC(=O)O)cc1)C1CC1
InChIInChI=1S/C13H17NO2/c14-13(11-6-7-11)10-4-1-9(2-5-10)3-8-12(15)16/h1-2,4-5,11,13H,3,6-8,14H2,(H,15,16)
InChIKeyWCESMTUNICUFKW-UHFFFAOYSA-N
XLogP2.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid
CID 66512477
[4-[(R)-amino(cyclopropyl)methyl]phenyl]methanol
CID 130727327
(4-butylphenyl)-cyclopropylmethanamine
CID 5034809
3-[4-[4-(1-aminoethyl)cyclohexanecarbonyl]phenyl]propanoic acid
CID 70522794
cyclopropyl-[4-(2-methylpropyl)phenyl]methanamine
CID 4579734
3-[4-(1-hydroxypropyl)phenyl]propanoic acid
CID 105461698
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
4-[amino-[4-(2-methylpropyl)phenyl]methyl]cyclohexan-1-amine
CID 116937134
3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
(4-butylphenyl)-cyclobutylmethanamine
CID 43198183
3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
CID 162344784
(4-propylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 105144448

Frequently Asked Questions

What is the IUPAC name of 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid (CID 105474317) is 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid is NC(c1ccc(CCC(=O)O)cc1)C1CC1.
What is the InChIKey of 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid?
The InChIKey is WCESMTUNICUFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c14-13(11-6-7-11)10-4-1-9(2-5-10)3-8-12(15)16/h1-2,4-5,11,13H,3,6-8,14H2,(H,15,16).
What are the key properties of 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid?
3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[amino(cyclopropyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 105474317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).