N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine

C18H18ClN3S — CID 166196595

IUPACN-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine
SMILESCSc1ccc2cc(CNC(C)c3cccnc3)c(Cl)nc2c1
InChIInChI=1S/C18H18ClN3S/c1-12(14-4-3-7-20-10-14)21-11-15-8-13-5-6-16(23-2)9-17(13)22-18(15)19/h3-10,12,21H,11H2,1-2H3
InChIKeyBHSLQQZPUKRWCF-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.86
Rot. Bonds5

About N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine

N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 166196595) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine
PubChem CID166196595
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC NameN-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine
SMILESCSc1ccc2cc(CNC(C)c3cccnc3)c(Cl)nc2c1
InChIInChI=1S/C18H18ClN3S/c1-12(14-4-3-7-20-10-14)21-11-15-8-13-5-6-16(23-2)9-17(13)22-18(15)19/h3-10,12,21H,11H2,1-2H3
InChIKeyBHSLQQZPUKRWCF-UHFFFAOYSA-N
XLogP4.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[(2-chloro-5-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 102615860
N-[(2-chloro-3-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 112651837
N-[(4-chloro-2-methylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 104853862
(1S)-N-[(2,3-dichlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655829
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline
CID 7434035
1-(4-methylsulfanylphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79139134
(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732
(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28654981
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 28655921
(1S)-N-[(5-chlorofuran-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951148
N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 43181722

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine (CID 166196595) is N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine is CSc1ccc2cc(CNC(C)c3cccnc3)c(Cl)nc2c1.
What is the InChIKey of N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is BHSLQQZPUKRWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-12(14-4-3-7-20-10-14)21-11-15-8-13-5-6-16(23-2)9-17(13)22-18(15)19/h3-10,12,21H,11H2,1-2H3.
What are the key properties of N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine?
N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine has a molecular weight of 343.88 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 166196595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).