6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid

C14H22ClN3O2 — CID 63380062

IUPAC6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid
SMILESCC(C)N(C)CCCCNc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-10(2)18(3)9-5-4-8-16-13-11(14(19)20)6-7-12(15)17-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyPRFQVQGMTQXOFN-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.97
Rot. Bonds8

About 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid

6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid (PubChem CID 63380062) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid
PubChem CID63380062
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid
SMILESCC(C)N(C)CCCCNc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-10(2)18(3)9-5-4-8-16-13-11(14(19)20)6-7-12(15)17-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyPRFQVQGMTQXOFN-UHFFFAOYSA-N
XLogP2.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
CID 114152080
2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 62945606
2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid
CID 113481133
2,6-dichloro-N-[3-[methyl(propan-2-yl)amino]propyl]pyridine-3-carboxamide
CID 113227307
6-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]pyridine-3-carboxylic acid
CID 63380401
6-chloro-2-[2-(2-hydroxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 55182902
6-chloro-2-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63376781
6-chloro-2-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 63376973
6-chloro-2-(2-phenoxyethylamino)pyridine-3-carboxylic acid
CID 63380096
3,5-dichloro-2-N-methyl-6-N-[4-[methyl(propan-2-yl)amino]butyl]pyridine-2,6-diamine
CID 102757677
6-chloro-2-(2-cyclopentyloxyethylamino)pyridine-3-carboxylic acid
CID 63827444
6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid
CID 106189848

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid (CID 63380062) is 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid is CC(C)N(C)CCCCNc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid?
The InChIKey is PRFQVQGMTQXOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-10(2)18(3)9-5-4-8-16-13-11(14(19)20)6-7-12(15)17-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid?
6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid has a molecular weight of 299.80 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63380062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).