2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid

C13H19NO2 — CID 39244683

IUPAC2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCc1cccc(CN(CC(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-10(2)14(9-13(15)16)8-12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyMNXDMBUMWZOMEO-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.29
Rot. Bonds5

About 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid

2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 39244683) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID39244683
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCc1cccc(CN(CC(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-10(2)14(9-13(15)16)8-12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyMNXDMBUMWZOMEO-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 65056699
2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61205547
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
CID 93162276
N-[(3-methylphenyl)methyl]-2-phenyl-N-propan-2-ylpropanamide
CID 50979991
2-[2-fluoro-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39372088
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[(6-methyl-2-pyridinyl)methyl-propan-2-ylamino]acetic acid
CID 79261215
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]-N-propan-2-ylbenzamide
CID 46989736
formaldehyde;N-methyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 143158010

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid (CID 39244683) is 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid is Cc1cccc(CN(CC(=O)O)C(C)C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is MNXDMBUMWZOMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)14(9-13(15)16)8-12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid?
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 221.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 39244683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).