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

C17H22ClN3 — CID 81147195

IUPAC2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
SMILESCCCNCc1ccc(N(C)Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-3-8-20-12-15-4-5-17(16(18)11-15)21(2)13-14-6-9-19-10-7-14/h4-7,9-11,20H,3,8,12-13H2,1-2H3
InChIKeySERLXGXTWUSZSO-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.87
Rot. Bonds7

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

2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline (PubChem CID 81147195) 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-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
PubChem CID81147195
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
SMILESCCCNCc1ccc(N(C)Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-3-8-20-12-15-4-5-17(16(18)11-15)21(2)13-14-6-9-19-10-7-14/h4-7,9-11,20H,3,8,12-13H2,1-2H3
InChIKeySERLXGXTWUSZSO-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-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline
CID 81147198
N-[[4-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 62431655
N-[(4-chlorophenyl)methyl]-N-methyl-4-(propylaminomethyl)pyridin-3-amine
CID 105073646
2-chloro-N-ethyl-4-(ethylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
CID 81147968
3-[2-chloro-N-methyl-4-(propylaminomethyl)anilino]-N-methylpropanamide
CID 106916783
2-chloro-N-ethyl-N-propyl-4-(propylaminomethyl)aniline
CID 81148770
N-benzyl-N-methyl-4-(propylaminomethyl)pyridin-2-amine
CID 62285114
2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline
CID 81148547
2-fluoro-N-methyl-4-(propylaminomethyl)-N-(pyridin-3-ylmethyl)aniline
CID 43563618
2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
CID 81149069
N-[(4-chlorophenyl)methyl]-N-methyl-2-(propylaminomethyl)aniline
CID 63552832
2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline
CID 81144926

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline (CID 81147195) is 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline is CCCNCc1ccc(N(C)Cc2ccncc2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is SERLXGXTWUSZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-3-8-20-12-15-4-5-17(16(18)11-15)21(2)13-14-6-9-19-10-7-14/h4-7,9-11,20H,3,8,12-13H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline?
2-chloro-N-methyl-4-(propylaminomethyl)-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-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 81147195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).