N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine

C18H15ClN2O2 — CID 23931420

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
SMILESCc1cc(NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc12
InChIInChI=1S/C18H15ClN2O2/c1-11-6-18(21-15-8-13(19)3-4-14(11)15)20-9-12-2-5-16-17(7-12)23-10-22-16/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyMTDSWVKGTIVQIE-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.54
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine (PubChem CID 23931420) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
PubChem CID23931420
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
SMILESCc1cc(NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc12
InChIInChI=1S/C18H15ClN2O2/c1-11-6-18(21-15-8-13(19)3-4-14(11)15)20-9-12-2-5-16-17(7-12)23-10-22-16/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyMTDSWVKGTIVQIE-UHFFFAOYSA-N
XLogP4.54
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
CID 176893657
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918735
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine
CID 20646869
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868249
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine (CID 23931420) is N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine is Cc1cc(NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine?
The InChIKey is MTDSWVKGTIVQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-11-6-18(21-15-8-13(19)3-4-14(11)15)20-9-12-2-5-16-17(7-12)23-10-22-16/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine has a molecular weight of 326.78 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine is sourced from PubChem (CID 23931420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).