N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline

C21H27BrN2O3 — CID 979600

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)cc2)cc(Br)c1OCC
InChIInChI=1S/C21H27BrN2O3/c1-3-26-20-14-16(13-19(22)21(20)27-4-2)15-23-17-5-7-18(8-6-17)24-9-11-25-12-10-24/h5-8,13-14,23H,3-4,9-12,15H2,1-2H3
InChIKeyRGEGCNAFEBALIM-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.70
Rot. Bonds8

About N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline (PubChem CID 979600) has the molecular formula C21H27BrN2O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline
PubChem CID979600
Molecular FormulaC21H27BrN2O3
Molecular Weight435.36 g/mol
Exact Mass434.12
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)cc2)cc(Br)c1OCC
InChIInChI=1S/C21H27BrN2O3/c1-3-26-20-14-16(13-19(22)21(20)27-4-2)15-23-17-5-7-18(8-6-17)24-9-11-25-12-10-24/h5-8,13-14,23H,3-4,9-12,15H2,1-2H3
InChIKeyRGEGCNAFEBALIM-UHFFFAOYSA-N
XLogP4.70
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 2464308
N-(3-bromo-4-butoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723100
2-[5-bromo-2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 2962608
2-[2-bromo-4-({[4-(dimethylamino)phenyl]amino}methyl)-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017323
4-({3-Bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]benzyl}amino)phenol
CID 1807363
N-(4-Bromophenyl)veratrylamine
CID 766065
(3-Bromo-4-ethoxy-5-methoxybenzyl)[4-(4-morpholinyl)phenyl]amine
CID 979593
4-(4-acetyl-1-piperazinyl)-N-(3-bromo-4-ethoxy-5-methoxybenzyl)aniline
CID 979647
N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-(3-bromo-5-ethoxy-4-methoxybenzyl)amine
CID 979651
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979678
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979681

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline (CID 979600) is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline is CCOc1cc(CNc2ccc(N3CCOCC3)cc2)cc(Br)c1OCC.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The InChIKey is RGEGCNAFEBALIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3/c1-3-26-20-14-16(13-19(22)21(20)27-4-2)15-23-17-5-7-18(8-6-17)24-9-11-25-12-10-24/h5-8,13-14,23H,3-4,9-12,15H2,1-2H3.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline?
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline has a molecular weight of 435.36 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 979600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).