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

2-methyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-2-amine
CID 102794623
1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
CID 107867153
5-chloro-2,2-dimethyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106140789
3-methyl-3-[(5-methyl-3-pyridinyl)methylamino]pentan-1-ol
CID 106175777
1,1-dimethyl-2-[(5-methyl-3-pyridinyl)methyl]hydrazine
CID 102881007
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 102879073
1-chloro-N-[(3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 65026563
2-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106117164
N-[(5-methyl-3-pyridinyl)methyl]formamide
CID 142430826
4,4,4-trifluoro-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine
CID 102880995
5-methyl-4-N,6-N-bis[(5-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine
CID 126820929
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-3-pyridinyl)methyl]propan-2-amine
CID 100657213

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).