2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid

C14H16N2O2 — CID 66398999

IUPAC2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid
SMILESCn1ccc(CNC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C14H16N2O2/c1-16-8-7-11(10-16)9-15-13(14(17)18)12-5-3-2-4-6-12/h2-8,10,13,15H,9H2,1H3,(H,17,18)
InChIKeyOYFCZLUUYJCFTC-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.94
Rot. Bonds5

About 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid

2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid (PubChem CID 66398999) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid
PubChem CID66398999
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid
SMILESCn1ccc(CNC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C14H16N2O2/c1-16-8-7-11(10-16)9-15-13(14(17)18)12-5-3-2-4-6-12/h2-8,10,13,15H,9H2,1H3,(H,17,18)
InChIKeyOYFCZLUUYJCFTC-UHFFFAOYSA-N
XLogP1.94
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-1-phenylbutan-1-amine
CID 66398321
2-(furan-3-ylmethylamino)-2-phenylacetic acid
CID 63204557
methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-2-phenylacetate
CID 66415576
(2S)-2-[[4-(aminomethyl)phenyl]methylamino]-2-phenylacetic acid
CID 68782379
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
2-phenyl-2-[(1-propylpyrrol-2-yl)methylamino]acetic acid
CID 66442837
N-[(1-methylpyrrol-3-yl)methyl]-1-phenylpropan-2-amine
CID 66398787
(2S)-2-[(1-methylpyrrol-3-yl)methylamino]propanamide
CID 103992330
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetic acid
CID 122037992
2-[(2-ethylphenyl)methylamino]-2-phenylacetic acid
CID 62392789
(2R)-N-methyl-2-[(1-methylpyrrol-3-yl)methylamino]propanamide
CID 103872075

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid?
The IUPAC name of 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid (CID 66398999) is 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid is Cn1ccc(CNC(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid?
The InChIKey is OYFCZLUUYJCFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16-8-7-11(10-16)9-15-13(14(17)18)12-5-3-2-4-6-12/h2-8,10,13,15H,9H2,1H3,(H,17,18).
What are the key properties of 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid?
2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid has a molecular weight of 244.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrol-3-yl)methylamino]-2-phenylacetic acid is sourced from PubChem (CID 66398999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).