3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid

C18H21NO2 — CID 166996996

IUPAC3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(-c2ccc(C(C)N)cc2)cc1)C(=O)O
InChIInChI=1S/C18H21NO2/c1-12(18(20)21)11-14-3-5-16(6-4-14)17-9-7-15(8-10-17)13(2)19/h3-10,12-13H,11,19H2,1-2H3,(H,20,21)
InChIKeyZYSBUQKODVJQHX-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.64
Rot. Bonds5

About 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid

3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 166996996) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid
PubChem CID166996996
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(-c2ccc(C(C)N)cc2)cc1)C(=O)O
InChIInChI=1S/C18H21NO2/c1-12(18(20)21)11-14-3-5-16(6-4-14)17-9-7-15(8-10-17)13(2)19/h3-10,12-13H,11,19H2,1-2H3,(H,20,21)
InChIKeyZYSBUQKODVJQHX-UHFFFAOYSA-N
XLogP3.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
(2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hypochlorous acid
CID 122454136
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84728609
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
(2R)-6-amino-2-methyl-7-(4-phenylphenyl)heptanoic acid
CID 59318450
(1S)-1-(4-phenylphenyl)ethanamine;hydrochloride
CID 54594942

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid (CID 166996996) is 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(-c2ccc(C(C)N)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is ZYSBUQKODVJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12(18(20)21)11-14-3-5-16(6-4-14)17-9-7-15(8-10-17)13(2)19/h3-10,12-13H,11,19H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid?
3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 166996996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).