N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline

C16H16BrNO3 — CID 62865767

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2cc(Br)c3c(c2)OCO3)c(C)c1
InChIInChI=1S/C16H16BrNO3/c1-10-5-12(19-2)3-4-14(10)18-8-11-6-13(17)16-15(7-11)20-9-21-16/h3-7,18H,8-9H2,1-2H3
InChIKeyQANXAVBENMMALJ-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.11
Rot. Bonds4

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline (PubChem CID 62865767) 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]-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
PubChem CID62865767
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2cc(Br)c3c(c2)OCO3)c(C)c1
InChIInChI=1S/C16H16BrNO3/c1-10-5-12(19-2)3-4-14(10)18-8-11-6-13(17)16-15(7-11)20-9-21-16/h3-7,18H,8-9H2,1-2H3
InChIKeyQANXAVBENMMALJ-UHFFFAOYSA-N
XLogP4.11
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
CID 43143807
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
CID 43143929
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline (CID 62865767) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline is COc1ccc(NCc2cc(Br)c3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline?
The InChIKey is QANXAVBENMMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10-5-12(19-2)3-4-14(10)18-8-11-6-13(17)16-15(7-11)20-9-21-16/h3-7,18H,8-9H2,1-2H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline has a molecular weight of 350.21 g/mol, XLogP of 4.11, 4 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]-4-methoxy-2-methylaniline is sourced from PubChem (CID 62865767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).