1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine

C15H13BrClNO2 — CID 103792717

IUPAC1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
SMILESClc1ccc(Br)cc1CNCc1cccc2c1OCO2
InChIInChI=1S/C15H13BrClNO2/c16-12-4-5-13(17)11(6-12)8-18-7-10-2-1-3-14-15(10)20-9-19-14/h1-6,18H,7-9H2
InChIKeyQCHDMBBCXFMSNU-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.12
Rot. Bonds4

About 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine

1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine (PubChem CID 103792717) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
PubChem CID103792717
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
SMILESClc1ccc(Br)cc1CNCc1cccc2c1OCO2
InChIInChI=1S/C15H13BrClNO2/c16-12-4-5-13(17)11(6-12)8-18-7-10-2-1-3-14-15(10)20-9-19-14/h1-6,18H,7-9H2
InChIKeyQCHDMBBCXFMSNU-UHFFFAOYSA-N
XLogP4.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
CID 115556709
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
CID 61210593
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
N-[(5-bromo-2-chlorophenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 103792327
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine
CID 104878834
N-(1,3-benzodioxol-4-ylmethyl)-2,4-dibromobenzamide
CID 103882622
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-(1,3-benzodioxol-4-yl)-N-(furan-2-ylmethyl)methanamine
CID 43583250
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403
N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide
CID 61210217

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine (CID 103792717) is 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine is Clc1ccc(Br)cc1CNCc1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine?
The InChIKey is QCHDMBBCXFMSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c16-12-4-5-13(17)11(6-12)8-18-7-10-2-1-3-14-15(10)20-9-19-14/h1-6,18H,7-9H2.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine?
1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine has a molecular weight of 354.63 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine is sourced from PubChem (CID 103792717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).