4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine

C12H19ClN2 — CID 102879048

IUPAC4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
SMILESCc1cncc(CNC(C)(C)CCCl)c1
InChIInChI=1S/C12H19ClN2/c1-10-6-11(8-14-7-10)9-15-12(2,3)4-5-13/h6-8,15H,4-5,9H2,1-3H3
InChIKeyGQBGVUMUOCWZKX-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.89
Rot. Bonds5

About 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine

4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine (PubChem CID 102879048) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
PubChem CID102879048
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
SMILESCc1cncc(CNC(C)(C)CCCl)c1
InChIInChI=1S/C12H19ClN2/c1-10-6-11(8-14-7-10)9-15-12(2,3)4-5-13/h6-8,15H,4-5,9H2,1-3H3
InChIKeyGQBGVUMUOCWZKX-UHFFFAOYSA-N
XLogP2.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Rivanicline
CID 5310967
3-(Chloromethyl)pyridine hydrochloride
CID 23394
6-Chloro-N-methyl-3-pyridinemethanamine
CID 11094883
3-(Chloromethyl)pyridine
CID 18358
3-(Methylaminomethyl)pyridine
CID 88393
Methyl[1-(pyridin-4-yl)ethyl]amine
CID 16776491
Propanenitrile, 3-((3-pyridinylmethyl)amino)-
CID 118510
N-methyl-4-(pyridin-3-yl)but-3-yn-1-amine
CID 15860335
1-(Pyridin-3-yl)ethan-1-amine
CID 2771688
3-(4,5-Dihydro-1H-pyrrol-2-yl)pyridine
CID 68282
Methyl[1-(pyridin-3-yl)ethyl]amine
CID 16778481
N-Ethylpyridine-4-methylamine
CID 96681

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine (CID 102879048) is 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine is Cc1cncc(CNC(C)(C)CCCl)c1.
What is the InChIKey of 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The InChIKey is GQBGVUMUOCWZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-10-6-11(8-14-7-10)9-15-12(2,3)4-5-13/h6-8,15H,4-5,9H2,1-3H3.
What are the key properties of 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine has a molecular weight of 226.75 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine is sourced from PubChem (CID 102879048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).