2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid

C20H25NO2 — CID 69325178

IUPAC2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
SMILESCC(Cc1cccc(C(C)C(=O)O)c1)NC(C)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-14(21-16(3)18-9-5-4-6-10-18)12-17-8-7-11-19(13-17)15(2)20(22)23/h4-11,13-16,21H,12H2,1-3H3,(H,22,23)
InChIKeyLRQKMSAPWQSQFF-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.16
Rot. Bonds7

About 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid

2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid (PubChem CID 69325178) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
PubChem CID69325178
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
SMILESCC(Cc1cccc(C(C)C(=O)O)c1)NC(C)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-14(21-16(3)18-9-5-4-6-10-18)12-17-8-7-11-19(13-17)15(2)20(22)23/h4-11,13-16,21H,12H2,1-3H3,(H,22,23)
InChIKeyLRQKMSAPWQSQFF-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
CID 68837599
2-[3-[(2S)-2-[[(1S)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 66782242
2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 68718395
3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 68719445
methyl 2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetate
CID 46938717
methyl 2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetate;hydrochloride
CID 46938908
2-[3-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680241
tert-butyl N-[2-[3-[2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]ethyl]carbamate
CID 66781839
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-2-amine
CID 81366808
[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid
CID 68872391
2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid
CID 67389415
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid (CID 69325178) is 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid is CC(Cc1cccc(C(C)C(=O)O)c1)NC(C)c1ccccc1.
What is the InChIKey of 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid?
The InChIKey is LRQKMSAPWQSQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-14(21-16(3)18-9-5-4-6-10-18)12-17-8-7-11-19(13-17)15(2)20(22)23/h4-11,13-16,21H,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid?
2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid has a molecular weight of 311.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid is sourced from PubChem (CID 69325178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).