1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine

C16H15ClFNO2 — CID 47010663

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1ccc2c(c1)OCO2)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H15ClFNO2/c1-19(9-12-3-4-13(18)7-14(12)17)8-11-2-5-15-16(6-11)21-10-20-15/h2-7H,8-10H2,1H3
InChIKeyLPZPNKCYYNQMAE-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.84
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine

1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine (PubChem CID 47010663) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine
PubChem CID47010663
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1ccc2c(c1)OCO2)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H15ClFNO2/c1-19(9-12-3-4-13(18)7-14(12)17)8-11-2-5-15-16(6-11)21-10-20-15/h2-7H,8-10H2,1H3
InChIKeyLPZPNKCYYNQMAE-UHFFFAOYSA-N
XLogP3.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 55559463
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18088813
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107204812
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine (CID 47010663) is 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine is CN(Cc1ccc2c(c1)OCO2)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine?
The InChIKey is LPZPNKCYYNQMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-19(9-12-3-4-13(18)7-14(12)17)8-11-2-5-15-16(6-11)21-10-20-15/h2-7H,8-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine has a molecular weight of 307.75 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 47010663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).