2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline

C17H22ClN3 — CID 81147968

IUPAC2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
SMILESCCNCc1ccc(N(CC)Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-3-19-12-15-5-6-17(16(18)11-15)21(4-2)13-14-7-9-20-10-8-14/h5-11,19H,3-4,12-13H2,1-2H3
InChIKeyKIUBMZYBVBNFFE-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.87
Rot. Bonds7

About 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline

2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline (PubChem CID 81147968) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
PubChem CID81147968
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
SMILESCCNCc1ccc(N(CC)Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-3-19-12-15-5-6-17(16(18)11-15)21(4-2)13-14-7-9-20-10-8-14/h5-11,19H,3-4,12-13H2,1-2H3
InChIKeyKIUBMZYBVBNFFE-UHFFFAOYSA-N
XLogP3.87
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
CID 81147195
N-ethyl-2-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
CID 61448906
5-chloro-N-ethyl-6-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 62292980
2-chloro-N-ethyl-4-(ethylaminomethyl)-N-propan-2-ylaniline
CID 81148688
N-[[4-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]methyl]ethanamine
CID 62434387
N-benzyl-N-ethyl-4-(ethylaminomethyl)-2-fluoroaniline
CID 43281516
2-chloro-N-ethyl-N-propyl-4-(propylaminomethyl)aniline
CID 81148770
2-chloro-4-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 81149614
N-[[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]methyl]ethanamine
CID 62432377
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
N-ethyl-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)pyridin-3-amine
CID 105073292
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline (CID 81147968) is 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline is CCNCc1ccc(N(CC)Cc2ccncc2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is KIUBMZYBVBNFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-3-19-12-15-5-6-17(16(18)11-15)21(4-2)13-14-7-9-20-10-8-14/h5-11,19H,3-4,12-13H2,1-2H3.
What are the key properties of 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline?
2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 303.84 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 81147968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).