N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine

C16H16BrNO3 — CID 30612118

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C16H16BrNO3/c1-19-14-5-3-2-4-12(14)9-18-8-11-6-13(17)16-15(7-11)20-10-21-16/h2-7,18H,8-10H2,1H3
InChIKeyIBWKCPCAHZTJIB-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.48
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine (PubChem CID 30612118) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
PubChem CID30612118
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C16H16BrNO3/c1-19-14-5-3-2-4-12(14)9-18-8-11-6-13(17)16-15(7-11)20-10-21-16/h2-7,18H,8-10H2,1H3
InChIKeyIBWKCPCAHZTJIB-UHFFFAOYSA-N
XLogP3.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 78802193
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339861
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 60760753
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
CID 43143807
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208159

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine (CID 30612118) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CNCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine?
The InChIKey is IBWKCPCAHZTJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-19-14-5-3-2-4-12(14)9-18-8-11-6-13(17)16-15(7-11)20-10-21-16/h2-7,18H,8-10H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine has a molecular weight of 350.21 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 30612118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).