N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline

C22H28BrClN2O3 — CID 66544727

IUPACN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Br)cc1OC(C)C
InChIInChI=1S/C22H28BrClN2O3/c1-4-28-21-11-16(18(23)13-22(21)29-15(2)3)14-25-17-5-6-20(19(24)12-17)26-7-9-27-10-8-26/h5-6,11-13,15,25H,4,7-10,14H2,1-3H3
InChIKeyBXOLNNAZBNQZNR-UHFFFAOYSA-N
MW483.83 g/mol
LogP5.74
Rot. Bonds8

About N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline

N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline (PubChem CID 66544727) has the molecular formula C22H28BrClN2O3 and a molecular weight of 483.83 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
PubChem CID66544727
Molecular FormulaC22H28BrClN2O3
Molecular Weight483.83 g/mol
Exact Mass482.10
IUPAC NameN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
SMILESCCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Br)cc1OC(C)C
InChIInChI=1S/C22H28BrClN2O3/c1-4-28-21-11-16(18(23)13-22(21)29-15(2)3)14-25-17-5-6-20(19(24)12-17)26-7-9-27-10-8-26/h5-6,11-13,15,25H,4,7-10,14H2,1-3H3
InChIKeyBXOLNNAZBNQZNR-UHFFFAOYSA-N
XLogP5.74
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 55.74
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-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542123
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66542853
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66544923
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66541050
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66544844
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542122
3-chloro-N-[(2-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 18778325
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
CID 66541145
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66543276
3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66540032

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline (CID 66544727) is N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline is CCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)c(Br)cc1OC(C)C.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline?
The InChIKey is BXOLNNAZBNQZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClN2O3/c1-4-28-21-11-16(18(23)13-22(21)29-15(2)3)14-25-17-5-6-20(19(24)12-17)26-7-9-27-10-8-26/h5-6,11-13,15,25H,4,7-10,14H2,1-3H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline?
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline has a molecular weight of 483.83 g/mol, XLogP of 5.74, 8 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-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline is sourced from PubChem (CID 66544727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).