N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine

C18H17ClN2O3 — CID 78900635

IUPACN-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine
SMILESCN(Cc1cc(Cl)c2c(c1)OCCO2)Cc1nc2ccccc2o1
InChIInChI=1S/C18H17ClN2O3/c1-21(11-17-20-14-4-2-3-5-15(14)24-17)10-12-8-13(19)18-16(9-12)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyNJHTWAYJYNJVSG-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.88
Rot. Bonds4

About N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine

N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine (PubChem CID 78900635) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine
PubChem CID78900635
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine
SMILESCN(Cc1cc(Cl)c2c(c1)OCCO2)Cc1nc2ccccc2o1
InChIInChI=1S/C18H17ClN2O3/c1-21(11-17-20-14-4-2-3-5-15(14)24-17)10-12-8-13(19)18-16(9-12)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyNJHTWAYJYNJVSG-UHFFFAOYSA-N
XLogP3.88
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine with MolForge

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 41489839
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 9291386
2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline
CID 112795966
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
CID 7603789
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol
CID 111101944
1,3-benzoxazol-2-ylmethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067249
1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
CID 26034550
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 18121560
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 30019973
N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 18144888

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine (CID 78900635) is N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine is CN(Cc1cc(Cl)c2c(c1)OCCO2)Cc1nc2ccccc2o1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine?
The InChIKey is NJHTWAYJYNJVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-21(11-17-20-14-4-2-3-5-15(14)24-17)10-12-8-13(19)18-16(9-12)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine?
N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine has a molecular weight of 344.80 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine is sourced from PubChem (CID 78900635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).