2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid

C17H21N3O2 — CID 167884017

IUPAC2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(NCc2ccc(N(C)C)nc2)C(=O)O)c1
InChIInChI=1S/C17H21N3O2/c1-12-5-4-6-14(9-12)16(17(21)22)19-11-13-7-8-15(18-10-13)20(2)3/h4-10,16,19H,11H2,1-3H3,(H,21,22)
InChIKeyXVXZLWLSLUVKMB-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.37
Rot. Bonds6

About 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid

2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid (PubChem CID 167884017) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid
PubChem CID167884017
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(NCc2ccc(N(C)C)nc2)C(=O)O)c1
InChIInChI=1S/C17H21N3O2/c1-12-5-4-6-14(9-12)16(17(21)22)19-11-13-7-8-15(18-10-13)20(2)3/h4-10,16,19H,11H2,1-3H3,(H,21,22)
InChIKeyXVXZLWLSLUVKMB-UHFFFAOYSA-N
XLogP2.37
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(4-hydroxyphenyl)acetic acid
CID 166253792
2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid
CID 167776127
(2R)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 94750528
2-(3-hydroxyphenyl)-2-[(4-methylphenyl)methylamino]acetic acid
CID 84746836
2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
2-(furan-2-ylmethylamino)-2-(3-methylphenyl)acetic acid
CID 84750176
2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
N-methyl-N-(3-methylphenyl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62293176
(1S)-1-(3-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104756791
(2S)-2-[[4-(aminomethyl)phenyl]methylamino]-2-phenylacetic acid
CID 68782379
2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid
CID 84750225
(2R)-2-amino-N-[[6-(dimethylamino)-3-pyridinyl]methyl]propanamide;dihydrochloride
CID 119850304

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid?
The IUPAC name of 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid (CID 167884017) is 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid?
The canonical SMILES for 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid is Cc1cccc(C(NCc2ccc(N(C)C)nc2)C(=O)O)c1.
What is the InChIKey of 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid?
The InChIKey is XVXZLWLSLUVKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-5-4-6-14(9-12)16(17(21)22)19-11-13-7-8-15(18-10-13)20(2)3/h4-10,16,19H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid?
2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid has a molecular weight of 299.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 167884017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).