3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid

C16H23NO2 — CID 79982952

IUPAC3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccccc1C1CC1)CC(C)C(=O)O
InChIInChI=1S/C16H23NO2/c1-3-17(10-12(2)16(18)19)11-14-6-4-5-7-15(14)13-8-9-13/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyOWFNKFXXBFBLAO-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.11
Rot. Bonds7

About 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid

3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 79982952) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID79982952
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccccc1C1CC1)CC(C)C(=O)O
InChIInChI=1S/C16H23NO2/c1-3-17(10-12(2)16(18)19)11-14-6-4-5-7-15(14)13-8-9-13/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyOWFNKFXXBFBLAO-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-cyclopropylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 79982333
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 79229408
N-[(2-cyclopropylphenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79982309
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 106865226
3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 114077318
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55122575
4-(2-cyclopropylphenyl)-2-methyl-4-oxobutanoic acid
CID 79977145
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
2-acetamido-3-(2-cyclopropylphenyl)propanoic acid
CID 79976736
3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid
CID 65061323
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866
3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82327858

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid (CID 79982952) is 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1ccccc1C1CC1)CC(C)C(=O)O.
What is the InChIKey of 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is OWFNKFXXBFBLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-17(10-12(2)16(18)19)11-14-6-4-5-7-15(14)13-8-9-13/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79982952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).