methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate

C14H22N2O2 — CID 115233553

IUPACmethyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate
SMILESCOC(=O)CCCNCC(C)(C)c1cccnc1
InChIInChI=1S/C14H22N2O2/c1-14(2,12-6-4-8-15-10-12)11-16-9-5-7-13(17)18-3/h4,6,8,10,16H,5,7,9,11H2,1-3H3
InChIKeyKKVAILWWKUMVJY-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.90
Rot. Bonds7

About methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate

methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate (PubChem CID 115233553) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate
PubChem CID115233553
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate
SMILESCOC(=O)CCCNCC(C)(C)c1cccnc1
InChIInChI=1S/C14H22N2O2/c1-14(2,12-6-4-8-15-10-12)11-16-9-5-7-13(17)18-3/h4,6,8,10,16H,5,7,9,11H2,1-3H3
InChIKeyKKVAILWWKUMVJY-UHFFFAOYSA-N
XLogP1.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
CID 115218841
methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
CID 115233542
methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate
CID 115233545
N-(2-methyl-2-pyridin-3-ylpropyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206679
N-(chloromethyl)-2-methyl-2-pyridin-3-ylpropan-1-amine
CID 115263711
methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815
2-methyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]propanoic acid
CID 115219667
(2-methyl-2-pyridin-3-ylpropyl)urea
CID 115168843
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
4-amino-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115155544
N-(2-methyl-2-pyridin-3-ylpropyl)-3-sulfanylpropanamide
CID 115168144
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
CID 115163778

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate (CID 115233553) is methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate is COC(=O)CCCNCC(C)(C)c1cccnc1.
What is the InChIKey of methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate?
The InChIKey is KKVAILWWKUMVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,12-6-4-8-15-10-12)11-16-9-5-7-13(17)18-3/h4,6,8,10,16H,5,7,9,11H2,1-3H3.
What are the key properties of methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate?
methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate has a molecular weight of 250.34 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate is sourced from PubChem (CID 115233553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).