N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline

C18H21BrN2O2 — CID 1288834

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCOc1ccc(Br)cc1CNc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H21BrN2O2/c1-22-18-7-2-15(19)12-14(18)13-20-16-3-5-17(6-4-16)21-8-10-23-11-9-21/h2-7,12,20H,8-11,13H2,1H3
InChIKeyBKVLXLHXUFUMFT-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.91
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline

N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline (PubChem CID 1288834) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline
PubChem CID1288834
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCOc1ccc(Br)cc1CNc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H21BrN2O2/c1-22-18-7-2-15(19)12-14(18)13-20-16-3-5-17(6-4-16)21-8-10-23-11-9-21/h2-7,12,20H,8-11,13H2,1H3
InChIKeyBKVLXLHXUFUMFT-UHFFFAOYSA-N
XLogP3.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline (CID 1288834) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline is COc1ccc(Br)cc1CNc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The InChIKey is BKVLXLHXUFUMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-22-18-7-2-15(19)12-14(18)13-20-16-3-5-17(6-4-16)21-8-10-23-11-9-21/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline has a molecular weight of 377.28 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 1288834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).