3-[4-(benzylamino)-2-methylphenyl]propanoic acid

C17H19NO2 — CID 70074103

IUPAC3-[4-(benzylamino)-2-methylphenyl]propanoic acid
SMILESCc1cc(NCc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C17H19NO2/c1-13-11-16(9-7-15(13)8-10-17(19)20)18-12-14-5-3-2-4-6-14/h2-7,9,11,18H,8,10,12H2,1H3,(H,19,20)
InChIKeyXBSGMVBIUHTSBU-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.62
Rot. Bonds6

About 3-[4-(benzylamino)-2-methylphenyl]propanoic acid

3-[4-(benzylamino)-2-methylphenyl]propanoic acid (PubChem CID 70074103) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[4-(benzylamino)-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(benzylamino)-2-methylphenyl]propanoic acid
PubChem CID70074103
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[4-(benzylamino)-2-methylphenyl]propanoic acid
SMILESCc1cc(NCc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C17H19NO2/c1-13-11-16(9-7-15(13)8-10-17(19)20)18-12-14-5-3-2-4-6-14/h2-7,9,11,18H,8,10,12H2,1H3,(H,19,20)
InChIKeyXBSGMVBIUHTSBU-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(benzylamino)-2-methylphenyl]propanal
CID 57043573
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
4-ethyl-3-methyl-N-(2-phenylethyl)aniline
CID 114250118
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-[2-methoxy-4-[(2-methoxy-6-phenyl-3-pyridinyl)methylamino]phenyl]propanoic acid
CID 44546853
3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N-[(4-chlorophenyl)methyl]-4-ethyl-3-methylaniline
CID 114250109
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid
CID 88581480
2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
CID 103251368

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-(benzylamino)-2-methylphenyl]propanoic acid (CID 70074103) is 3-[4-(benzylamino)-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(benzylamino)-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(benzylamino)-2-methylphenyl]propanoic acid is Cc1cc(NCc2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-(benzylamino)-2-methylphenyl]propanoic acid?
The InChIKey is XBSGMVBIUHTSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-11-16(9-7-15(13)8-10-17(19)20)18-12-14-5-3-2-4-6-14/h2-7,9,11,18H,8,10,12H2,1H3,(H,19,20).
What are the key properties of 3-[4-(benzylamino)-2-methylphenyl]propanoic acid?
3-[4-(benzylamino)-2-methylphenyl]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-2-methylphenyl]propanoic acid is sourced from PubChem (CID 70074103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).