5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine

C10H12ClN3 — CID 170467874

IUPAC5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine
SMILESCc1c(C#CCCCl)cnc(N)c1N
InChIInChI=1S/C10H12ClN3/c1-7-8(4-2-3-5-11)6-14-10(13)9(7)12/h6H,3,5,12H2,1H3,(H2,13,14)
InChIKeyDGTXRIXNXJGZIN-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.53
Rot. Bonds1

About 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine

5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine (PubChem CID 170467874) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine
PubChem CID170467874
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine
SMILESCc1c(C#CCCCl)cnc(N)c1N
InChIInChI=1S/C10H12ClN3/c1-7-8(4-2-3-5-11)6-14-10(13)9(7)12/h6H,3,5,12H2,1H3,(H2,13,14)
InChIKeyDGTXRIXNXJGZIN-UHFFFAOYSA-N
XLogP1.53
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170468411
4-(5,6-diamino-4-methyl-3-pyridinyl)but-3-ynamide
CID 170473161
5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170466786
4-(4-chlorobut-1-ynyl)-2-fluoro-3-methylpyridine
CID 170468760
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170468793
1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
CID 170467352
3-amino-4-(4-chlorobut-1-ynyl)phenol
CID 170467549
5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine
CID 169477443
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
CID 170468578

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine (CID 170467874) is 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine is Cc1c(C#CCCCl)cnc(N)c1N.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine?
The InChIKey is DGTXRIXNXJGZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3/c1-7-8(4-2-3-5-11)6-14-10(13)9(7)12/h6H,3,5,12H2,1H3,(H2,13,14).
What are the key properties of 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine?
5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine has a molecular weight of 209.68 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine is sourced from PubChem (CID 170467874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).