N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline

C15H15BrN2O3 — CID 80732753

IUPACN-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NC(C)c2cccc(Br)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-10(11-4-3-5-12(16)6-11)17-13-7-14(18(19)20)9-15(8-13)21-2/h3-10,17H,1-2H3
InChIKeyVOHRMFRJNVTJNS-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.54
Rot. Bonds5

About N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline

N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline (PubChem CID 80732753) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline
PubChem CID80732753
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NC(C)c2cccc(Br)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-10(11-4-3-5-12(16)6-11)17-13-7-14(18(19)20)9-15(8-13)21-2/h3-10,17H,1-2H3
InChIKeyVOHRMFRJNVTJNS-UHFFFAOYSA-N
XLogP4.54
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.54
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-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732876
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
3-[1-(3-bromo-5-methoxyanilino)ethyl]phenol
CID 82857287
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxy-5-nitroaniline
CID 80731988
(1S)-N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318712
(1S)-N-[(1R)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318714

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline (CID 80732753) is N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline is COc1cc(NC(C)c2cccc(Br)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline?
The InChIKey is VOHRMFRJNVTJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10(11-4-3-5-12(16)6-11)17-13-7-14(18(19)20)9-15(8-13)21-2/h3-10,17H,1-2H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline?
N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline is sourced from PubChem (CID 80732753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).