3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid

C14H22ClN3O2 — CID 82320041

IUPAC3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCCN(C)C)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-11(14(19)20)10-18(8-4-7-17(2)3)13-6-5-12(15)9-16-13/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,19,20)
InChIKeyZOQFCMKPPCGXNY-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.21
Rot. Bonds8

About 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid

3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid (PubChem CID 82320041) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
PubChem CID82320041
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCCN(C)C)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-11(14(19)20)10-18(8-4-7-17(2)3)13-6-5-12(15)9-16-13/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,19,20)
InChIKeyZOQFCMKPPCGXNY-UHFFFAOYSA-N
XLogP2.21
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82320174
3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82319223
3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]propanoic acid
CID 82319315
3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid
CID 62825947
2-[(5-chloro-2-pyridinyl)-methylamino]propanoic acid
CID 120964121
3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid
CID 82320010
3-[ethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 66279259
3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82317128
2-methyl-3-[(5-methyl-2-pyridinyl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82319778
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
3-[(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82316740
3-[(6-chloropyridazin-3-yl)-ethylamino]-2-methylpropanoic acid
CID 62853490

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid (CID 82320041) is 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid is CC(CN(CCCN(C)C)c1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid?
The InChIKey is ZOQFCMKPPCGXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-11(14(19)20)10-18(8-4-7-17(2)3)13-6-5-12(15)9-16-13/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid?
3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid has a molecular weight of 299.80 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82320041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).