N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline

C15H15BrN2O3 — CID 43779792

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
SMILESCOCc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-21-10-12-4-2-3-5-14(12)17-9-11-6-7-13(16)15(8-11)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyJVPZPWFFJJWSEF-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.12
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline

N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline (PubChem CID 43779792) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
PubChem CID43779792
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
SMILESCOCc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-21-10-12-4-2-3-5-14(12)17-9-11-6-7-13(16)15(8-11)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyJVPZPWFFJJWSEF-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

N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
CID 43758210
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-benzyl-2-(methoxymethyl)aniline
CID 43677932
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 61165980
N-[(4-fluoro-3-methylphenyl)methyl]-2-(methoxymethyl)aniline
CID 62121796
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline (CID 43779792) is N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline is COCc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline?
The InChIKey is JVPZPWFFJJWSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-10-12-4-2-3-5-14(12)17-9-11-6-7-13(16)15(8-11)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline?
N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)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 N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 43779792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).