3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline

C15H15BrN2O3 — CID 61165980

IUPAC3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
SMILESCOCc1c(Br)cccc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-21-10-13-14(16)6-3-7-15(13)17-9-11-4-2-5-12(8-11)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyLQBYGUYYAHMGHE-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.12
Rot. Bonds6

About 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline

3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 61165980) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
PubChem CID61165980
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
SMILESCOCc1c(Br)cccc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-21-10-13-14(16)6-3-7-15(13)17-9-11-4-2-5-12(8-11)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyLQBYGUYYAHMGHE-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 81145860
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-(methoxymethyl)aniline
CID 104796784
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
CID 43779792

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline (CID 61165980) is 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline is COCc1c(Br)cccc1NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is LQBYGUYYAHMGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-10-13-14(16)6-3-7-15(13)17-9-11-4-2-5-12(8-11)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline?
3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 351.20 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 61165980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).