2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline

C17H22ClN3 — CID 81147194

IUPAC2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline
SMILESCC(C)NCc1ccc(N(C)Cc2cccnc2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-13(2)20-11-14-6-7-17(16(18)9-14)21(3)12-15-5-4-8-19-10-15/h4-10,13,20H,11-12H2,1-3H3
InChIKeyKCDQQEYIVLJDCN-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.87
Rot. Bonds6

About 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline

2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline (PubChem CID 81147194) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline
PubChem CID81147194
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline
SMILESCC(C)NCc1ccc(N(C)Cc2cccnc2)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-13(2)20-11-14-6-7-17(16(18)9-14)21(3)12-15-5-4-8-19-10-15/h4-10,13,20H,11-12H2,1-3H3
InChIKeyKCDQQEYIVLJDCN-UHFFFAOYSA-N
XLogP3.87
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Related Compounds

3-chloro-N-methyl-5-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 62281535
N-methyl-2-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline
CID 43563622
1-[3-chloro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]ethanone
CID 62909147
N-methyl-5-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)pyrazin-2-amine
CID 107379230
2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
CID 81144066
5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
CID 107201277
N-methyl-2-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)pyridin-4-amine
CID 62282233
N-[(3-chlorophenyl)methyl]-N-methyl-4-[(propan-2-ylamino)methyl]pyridin-3-amine
CID 105073225
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
2-fluoro-N-methyl-4-(propylaminomethyl)-N-(pyridin-3-ylmethyl)aniline
CID 43563618
5-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1H-indole-2,3-dione
CID 79342515
6-chloro-2-N,4-N,4-N-trimethyl-2-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 55125410

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline (CID 81147194) is 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline is CC(C)NCc1ccc(N(C)Cc2cccnc2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is KCDQQEYIVLJDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-13(2)20-11-14-6-7-17(16(18)9-14)21(3)12-15-5-4-8-19-10-15/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of 2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline?
2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 303.84 g/mol, XLogP of 3.87, 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-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 81147194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).