2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine

C12H16Br2N2O3 — CID 20976161

IUPAC2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
SMILESCOc1ccc([N+](=O)[O-])c(CN(CCBr)CCBr)c1
InChIInChI=1S/C12H16Br2N2O3/c1-19-11-2-3-12(16(17)18)10(8-11)9-15(6-4-13)7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyTWPJUQPNGFPQMM-UHFFFAOYSA-N
MW396.08 g/mol
LogP3.20
Rot. Bonds8

About 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine

2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine (PubChem CID 20976161) has the molecular formula C12H16Br2N2O3 and a molecular weight of 396.08 g/mol. Its IUPAC name is 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
PubChem CID20976161
Molecular FormulaC12H16Br2N2O3
Molecular Weight396.08 g/mol
Exact Mass393.95
IUPAC Name2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
SMILESCOc1ccc([N+](=O)[O-])c(CN(CCBr)CCBr)c1
InChIInChI=1S/C12H16Br2N2O3/c1-19-11-2-3-12(16(17)18)10(8-11)9-15(6-4-13)7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyTWPJUQPNGFPQMM-UHFFFAOYSA-N
XLogP3.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
ethane;5-methoxy-2-nitrophenol
CID 143133372
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine (CID 20976161) is 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine is COc1ccc([N+](=O)[O-])c(CN(CCBr)CCBr)c1.
What is the InChIKey of 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine?
The InChIKey is TWPJUQPNGFPQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O3/c1-19-11-2-3-12(16(17)18)10(8-11)9-15(6-4-13)7-5-14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine?
2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine has a molecular weight of 396.08 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 20976161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).