[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine

C14H13BrN2O3 — CID 61030911

IUPAC[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
SMILESCc1cc(Oc2cc(Br)ccc2CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c1-9-6-12(4-5-13(9)17(18)19)20-14-7-11(15)3-2-10(14)8-16/h2-7H,8,16H2,1H3
InChIKeyRYFCLLBQDRRGBE-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.92
Rot. Bonds4

About [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine

[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine (PubChem CID 61030911) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
PubChem CID61030911
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
SMILESCc1cc(Oc2cc(Br)ccc2CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c1-9-6-12(4-5-13(9)17(18)19)20-14-7-11(15)3-2-10(14)8-16/h2-7H,8,16H2,1H3
InChIKeyRYFCLLBQDRRGBE-UHFFFAOYSA-N
XLogP3.92
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.92
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'}

Analyze [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61031660
[4-bromo-2-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702893
[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417321
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114893294
[4-bromo-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717685
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
CID 61032055
4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
CID 63670402
(4-bromo-2-naphthalen-2-yloxyphenyl)methanamine
CID 43364990

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine (CID 61030911) is [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine is Cc1cc(Oc2cc(Br)ccc2CN)ccc1[N+](=O)[O-].
What is the InChIKey of [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine?
The InChIKey is RYFCLLBQDRRGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-6-12(4-5-13(9)17(18)19)20-14-7-11(15)3-2-10(14)8-16/h2-7H,8,16H2,1H3.
What are the key properties of [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine?
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine has a molecular weight of 337.17 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 61030911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).