(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid

C12H18N2O2 — CID 42079765

IUPAC(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(C[C@H](CN)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c1-14(2)11-5-3-9(4-6-11)7-10(8-13)12(15)16/h3-6,10H,7-8,13H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyUBHBWFINVWXKBO-SNVBAGLBSA-N
MW222.29 g/mol
LogP0.95
Rot. Bonds5

About (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid

(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid (PubChem CID 42079765) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
PubChem CID42079765
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(C[C@H](CN)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c1-14(2)11-5-3-9(4-6-11)7-10(8-13)12(15)16/h3-6,10H,7-8,13H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyUBHBWFINVWXKBO-SNVBAGLBSA-N
XLogP0.95
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 129363581
2-(aminomethyl)-N-tert-butyl-3-[4-(dimethylamino)phenyl]propanamide
CID 62082409
(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329580
(2R)-2-(aminomethyl)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 170897457
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
4-amino-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 55154057
2-cyclopropyl-3-[4-(dimethylamino)phenyl]propanoic acid
CID 170903926
2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]butanamide
CID 65229471
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid (CID 42079765) is (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid is CN(C)c1ccc(C[C@H](CN)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The InChIKey is UBHBWFINVWXKBO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-14(2)11-5-3-9(4-6-11)7-10(8-13)12(15)16/h3-6,10H,7-8,13H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 42079765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).