4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine

C12H19ClN2 — CID 106140076

IUPAC4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
SMILESCC(C)(CCCl)CNCc1ccncc1
InChIInChI=1S/C12H19ClN2/c1-12(2,5-6-13)10-15-9-11-3-7-14-8-4-11/h3-4,7-8,15H,5-6,9-10H2,1-2H3
InChIKeyIDZKTMYGVCSNMJ-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.83
Rot. Bonds6

About 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine

4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine (PubChem CID 106140076) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
PubChem CID106140076
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
SMILESCC(C)(CCCl)CNCc1ccncc1
InChIInChI=1S/C12H19ClN2/c1-12(2,5-6-13)10-15-9-11-3-7-14-8-4-11/h3-4,7-8,15H,5-6,9-10H2,1-2H3
InChIKeyIDZKTMYGVCSNMJ-UHFFFAOYSA-N
XLogP2.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.83
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

4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine
CID 106140431
4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
CID 106140086
4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140011
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140482
2,2,2-trifluoro-N-(pyridin-4-ylmethyl)ethanamine
CID 24704089
4-chloro-N-[(2,6-dimethylphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106139903
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108
N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204388
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 104643853
N-(4-chloro-2,2-dimethylbutyl)-3-methylpyridin-4-amine
CID 106141575
5-chloro-2,2-dimethyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106140789

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine?
The IUPAC name of 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine (CID 106140076) is 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine?
The canonical SMILES for 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine is CC(C)(CCCl)CNCc1ccncc1.
What is the InChIKey of 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine?
The InChIKey is IDZKTMYGVCSNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-12(2,5-6-13)10-15-9-11-3-7-14-8-4-11/h3-4,7-8,15H,5-6,9-10H2,1-2H3.
What are the key properties of 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine?
4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine has a molecular weight of 226.75 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 106140076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).