N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine

C16H16BrNO2 — CID 30612809

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine
SMILESCc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H16BrNO2/c1-11-2-4-12(5-3-11)8-18-9-13-6-14(17)16-15(7-13)19-10-20-16/h2-7,18H,8-10H2,1H3
InChIKeyNPUDPHCQSOBRIP-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.78
Rot. Bonds4

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine (PubChem CID 30612809) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine
PubChem CID30612809
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine
SMILESCc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H16BrNO2/c1-11-2-4-12(5-3-11)8-18-9-13-6-14(17)16-15(7-13)19-10-20-16/h2-7,18H,8-10H2,1H3
InChIKeyNPUDPHCQSOBRIP-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine (CID 30612809) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine is Cc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine?
The InChIKey is NPUDPHCQSOBRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-2-4-12(5-3-11)8-18-9-13-6-14(17)16-15(7-13)19-10-20-16/h2-7,18H,8-10H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine has a molecular weight of 334.21 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine is sourced from PubChem (CID 30612809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).