2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline

C16H20ClN3 — CID 81148547

IUPAC2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline
SMILESCNCc1ccc(N(C)CCc2ccncc2)c(Cl)c1
InChIInChI=1S/C16H20ClN3/c1-18-12-14-3-4-16(15(17)11-14)20(2)10-7-13-5-8-19-9-6-13/h3-6,8-9,11,18H,7,10,12H2,1-2H3
InChIKeyJRIPOVCJYLZCFR-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.13
Rot. Bonds6

About 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline

2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline (PubChem CID 81148547) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline
PubChem CID81148547
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline
SMILESCNCc1ccc(N(C)CCc2ccncc2)c(Cl)c1
InChIInChI=1S/C16H20ClN3/c1-18-12-14-3-4-16(15(17)11-14)20(2)10-7-13-5-8-19-9-6-13/h3-6,8-9,11,18H,7,10,12H2,1-2H3
InChIKeyJRIPOVCJYLZCFR-UHFFFAOYSA-N
XLogP3.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 81151057
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
3-chloro-N-methyl-5-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)pyridin-2-amine
CID 62281580
3-chloro-N-methyl-2-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline
CID 60912716
N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)pyridin-3-amine
CID 105073101
N-methyl-5-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)pyridin-2-amine
CID 62284014
2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
CID 81149069
2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
CID 81147195
2,3-dichloro-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 110454690
4-(chloromethyl)-2-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 54944105
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 107454398
4-chloro-N-methyl-2-(methylaminomethyl)-N-(2-phenylethyl)aniline
CID 114851960

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline?
The IUPAC name of 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline (CID 81148547) is 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline?
The canonical SMILES for 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline is CNCc1ccc(N(C)CCc2ccncc2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline?
The InChIKey is JRIPOVCJYLZCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-18-12-14-3-4-16(15(17)11-14)20(2)10-7-13-5-8-19-9-6-13/h3-6,8-9,11,18H,7,10,12H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline?
2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline has a molecular weight of 289.81 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 81148547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).