butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate

C12H17ClN2O2 — CID 78968885

IUPACbutyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate
SMILESCCCCOC(=O)CN(C)c1ccc(Cl)cn1
InChIInChI=1S/C12H17ClN2O2/c1-3-4-7-17-12(16)9-15(2)11-6-5-10(13)8-14-11/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyYTDYWANRWZNZHT-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.51
Rot. Bonds6

About butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate

butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate (PubChem CID 78968885) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate
PubChem CID78968885
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namebutyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate
SMILESCCCCOC(=O)CN(C)c1ccc(Cl)cn1
InChIInChI=1S/C12H17ClN2O2/c1-3-4-7-17-12(16)9-15(2)11-6-5-10(13)8-14-11/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyYTDYWANRWZNZHT-UHFFFAOYSA-N
XLogP2.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate
CID 61344211
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 61343893
methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate
CID 47363961
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716467
decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid
CID 107563108
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid
CID 79813313
2-[(5-chloro-2-pyridinyl)-methylamino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95350952
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(1H-pyrazol-4-yl)acetamide
CID 43540473
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114648
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 51108150
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate?
The IUPAC name of butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate (CID 78968885) is butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate.
What is the SMILES notation for butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate?
The canonical SMILES for butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate is CCCCOC(=O)CN(C)c1ccc(Cl)cn1.
What is the InChIKey of butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate?
The InChIKey is YTDYWANRWZNZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-3-4-7-17-12(16)9-15(2)11-6-5-10(13)8-14-11/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate?
butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate has a molecular weight of 256.73 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate is sourced from PubChem (CID 78968885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).