N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine

C18H19BrN2O5 — CID 26511537

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
SMILESCOc1ccc(Br)cc1CN(C)Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H19BrN2O5/c1-20(8-12-5-15(19)3-4-17(12)24-2)9-13-6-16(21(22)23)7-14-10-25-11-26-18(13)14/h3-7H,8-11H2,1-2H3
InChIKeyDLNLCDLKVMAEOB-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.86
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine

N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine (PubChem CID 26511537) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
PubChem CID26511537
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
SMILESCOc1ccc(Br)cc1CN(C)Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H19BrN2O5/c1-20(8-12-5-15(19)3-4-17(12)24-2)9-13-6-16(21(22)23)7-14-10-25-11-26-18(13)14/h3-7H,8-11H2,1-2H3
InChIKeyDLNLCDLKVMAEOB-UHFFFAOYSA-N
XLogP3.86
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 32537700
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 18170850
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide
CID 8555182
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine
CID 7702215
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 36676091
1-(5-bromofuran-2-yl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 37420801

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine (CID 26511537) is N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine is COc1ccc(Br)cc1CN(C)Cc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine?
The InChIKey is DLNLCDLKVMAEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-20(8-12-5-15(19)3-4-17(12)24-2)9-13-6-16(21(22)23)7-14-10-25-11-26-18(13)14/h3-7H,8-11H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine has a molecular weight of 423.26 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine is sourced from PubChem (CID 26511537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).