2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine

C12H17ClN2 — CID 103067670

IUPAC2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine
SMILESC=C(CCl)CN(C)CCc1ccncc1
InChIInChI=1S/C12H17ClN2/c1-11(9-13)10-15(2)8-5-12-3-6-14-7-4-12/h3-4,6-7H,1,5,8-10H2,2H3
InChIKeyBFJPGDSAMJTNFZ-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.35
Rot. Bonds6

About 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine

2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine (PubChem CID 103067670) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine
PubChem CID103067670
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine
SMILESC=C(CCl)CN(C)CCc1ccncc1
InChIInChI=1S/C12H17ClN2/c1-11(9-13)10-15(2)8-5-12-3-6-14-7-4-12/h3-4,6-7H,1,5,8-10H2,2H3
InChIKeyBFJPGDSAMJTNFZ-UHFFFAOYSA-N
XLogP2.35
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-methyl-N-(2-pyridin-4-ylethyl)propan-1-amine
CID 61286728
2-chloro-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 60913202
N-methyl-2-phenyl-N-(pyridin-4-ylmethyl)ethanamine
CID 3817841
N-benzyl-N-methyl-2-pyridin-4-ylethanamine
CID 78793254
N-(2-bromoethyl)-N-methyl-2-pyridin-4-ylethanamine
CID 61286935
1-(3,4-dimethylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]ethanone
CID 60913050
2-[2-(chloromethyl)prop-2-enyl-methylamino]ethanol
CID 103067672
N-[(4-iodophenyl)methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 65478370
2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile
CID 22688898
N-methyl-3-[methyl(2-pyridin-4-ylethyl)amino]-N-(2-pyridin-4-ylethyl)propanamide
CID 109025999
N-tert-butyl-N'-methyl-N'-(2-pyridin-4-ylethyl)ethane-1,2-diamine
CID 61387145
N-(chloromethyl)-N-methyl-1-pyridin-4-ylmethanamine
CID 115263261

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine?
The IUPAC name of 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine (CID 103067670) is 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine is C=C(CCl)CN(C)CCc1ccncc1.
What is the InChIKey of 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine?
The InChIKey is BFJPGDSAMJTNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-11(9-13)10-15(2)8-5-12-3-6-14-7-4-12/h3-4,6-7H,1,5,8-10H2,2H3.
What are the key properties of 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine?
2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine has a molecular weight of 224.73 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine is sourced from PubChem (CID 103067670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).