methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate

C12H17ClN2O2 — CID 79840643

IUPACmethyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-17-12(16)5-3-2-4-7-15-11-6-8-14-9-10(11)13/h6,8-9H,2-5,7H2,1H3,(H,14,15)
InChIKeyVZQRHIXYSQZJRH-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.88
Rot. Bonds7

About methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate

methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate (PubChem CID 79840643) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate
PubChem CID79840643
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namemethyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-17-12(16)5-3-2-4-7-15-11-6-8-14-9-10(11)13/h6,8-9H,2-5,7H2,1H3,(H,14,15)
InChIKeyVZQRHIXYSQZJRH-UHFFFAOYSA-N
XLogP2.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.88
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

methyl 6-[(4-chloropyridine-3-carbonyl)amino]hexanoate
CID 103871236
3-chloro-N-(6-chlorohexyl)pyridin-4-amine
CID 107846107
methyl 6-(3-chloro-2-methylanilino)hexanoate
CID 82538903
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
3-chloro-N-(4-methylpentyl)pyridin-4-amine
CID 79839670
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
3-chloro-N-hex-5-ynylpyridin-4-amine
CID 103757339
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
methyl 6-(2,3,4-trifluoroanilino)hexanoate
CID 82538898
3-chloro-N-[3-(2-chloroethoxy)propyl]pyridin-4-amine
CID 106306323
methyl 5-[(4-chloro-2-pyridinyl)amino]pentanoate
CID 162756339

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate?
The IUPAC name of methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate (CID 79840643) is methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate is COC(=O)CCCCCNc1ccncc1Cl.
What is the InChIKey of methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate?
The InChIKey is VZQRHIXYSQZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-17-12(16)5-3-2-4-7-15-11-6-8-14-9-10(11)13/h6,8-9H,2-5,7H2,1H3,(H,14,15).
What are the key properties of methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate?
methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate has a molecular weight of 256.73 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate is sourced from PubChem (CID 79840643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).