N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline

C27H31BrN2O3 — CID 66541145

IUPACN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C27H31BrN2O3/c1-3-32-26-16-22(25(28)17-27(26)33-19-21-6-4-5-20(2)15-21)18-29-23-7-9-24(10-8-23)30-11-13-31-14-12-30/h4-10,15-17,29H,3,11-14,18-19H2,1-2H3
InChIKeyBVGNMDXBYXOZCA-UHFFFAOYSA-N
MW511.46 g/mol
LogP6.18
Rot. Bonds9

About N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline

N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline (PubChem CID 66541145) has the molecular formula C27H31BrN2O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
PubChem CID66541145
Molecular FormulaC27H31BrN2O3
Molecular Weight511.46 g/mol
Exact Mass510.15
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C27H31BrN2O3/c1-3-32-26-16-22(25(28)17-27(26)33-19-21-6-4-5-20(2)15-21)18-29-23-7-9-24(10-8-23)30-11-13-31-14-12-30/h4-10,15-17,29H,3,11-14,18-19H2,1-2H3
InChIKeyBVGNMDXBYXOZCA-UHFFFAOYSA-N
XLogP6.18
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 56.18
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

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66542557
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
CID 66540912
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66533442
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542122
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66541272
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66533321
3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66541112
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66544727

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline (CID 66541145) is N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline is CCOc1cc(CNc2ccc(N3CCOCC3)cc2)c(Br)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline?
The InChIKey is BVGNMDXBYXOZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O3/c1-3-32-26-16-22(25(28)17-27(26)33-19-21-6-4-5-20(2)15-21)18-29-23-7-9-24(10-8-23)30-11-13-31-14-12-30/h4-10,15-17,29H,3,11-14,18-19H2,1-2H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline?
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline has a molecular weight of 511.46 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 66541145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).