N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline

C15H15BrN2O3 — CID 63671461

IUPACN-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCc2cccc(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-2-21-15-9-13(6-7-14(15)18(19)20)17-10-11-4-3-5-12(16)8-11/h3-9,17H,2,10H2,1H3
InChIKeyUSAQHMUQDDNDEF-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.37
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline

N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline (PubChem CID 63671461) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
PubChem CID63671461
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCc2cccc(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-2-21-15-9-13(6-7-14(15)18(19)20)17-10-11-4-3-5-12(16)8-11/h3-9,17H,2,10H2,1H3
InChIKeyUSAQHMUQDDNDEF-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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

N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 43729850
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106381995
3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331364
3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine
CID 63670571

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline (CID 63671461) is N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline is CCOc1cc(NCc2cccc(Br)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline?
The InChIKey is USAQHMUQDDNDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-21-15-9-13(6-7-14(15)18(19)20)17-10-11-4-3-5-12(16)8-11/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline?
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 63671461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).