2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline

C17H22ClN3 — CID 81147198

IUPAC2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline
SMILESCCCNCc1ccc(N(C)Cc2ccccn2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-3-9-19-12-14-7-8-17(16(18)11-14)21(2)13-15-6-4-5-10-20-15/h4-8,10-11,19H,3,9,12-13H2,1-2H3
InChIKeyYCSZJFHSFWUQRT-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.87
Rot. Bonds7

About 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline

2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline (PubChem CID 81147198) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline
PubChem CID81147198
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline
SMILESCCCNCc1ccc(N(C)Cc2ccccn2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-3-9-19-12-14-7-8-17(16(18)11-14)21(2)13-15-6-4-5-10-20-15/h4-8,10-11,19H,3,9,12-13H2,1-2H3
InChIKeyYCSZJFHSFWUQRT-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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline
CID 43565230
2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
CID 81147195
2-chloro-4-(ethylaminomethyl)-N-methyl-N-(2-pyridin-2-ylethyl)aniline
CID 81146369
4-fluoro-N-methyl-2-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline
CID 43565214
N-methyl-3-(propylaminomethyl)-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 62283787
N-[(3-chloro-4-methylphenyl)methyl]-2-pyridin-2-ylethanamine
CID 106816068
4-(bromomethyl)-2-chloro-N-ethyl-N-(pyridin-2-ylmethyl)aniline
CID 107084678
5-chloro-4-(ethylaminomethyl)-N-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 114925592
3-[2-chloro-N-methyl-4-(propylaminomethyl)anilino]-N-methylpropanamide
CID 106916783
3-chloro-N'-hydroxy-4-[methyl(pyridin-2-ylmethyl)amino]benzenecarboximidamide
CID 76984402
2-chloro-N-ethyl-N-propyl-4-(propylaminomethyl)aniline
CID 81148770
N-benzyl-N-methyl-4-(propylaminomethyl)pyridin-2-amine
CID 62285114

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline (CID 81147198) is 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline is CCCNCc1ccc(N(C)Cc2ccccn2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is YCSZJFHSFWUQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-3-9-19-12-14-7-8-17(16(18)11-14)21(2)13-15-6-4-5-10-20-15/h4-8,10-11,19H,3,9,12-13H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline?
2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-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-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 81147198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).