N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline

C16H17BrClNO3 — CID 66543602

IUPACN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NCc2c(Br)ccc(OC)c2OC)cc1Cl
InChIInChI=1S/C16H17BrClNO3/c1-20-14-6-4-10(8-13(14)18)19-9-11-12(17)5-7-15(21-2)16(11)22-3/h4-8,19H,9H2,1-3H3
InChIKeyKOEYPOAJAYNZPH-UHFFFAOYSA-N
MW386.67 g/mol
LogP4.74
Rot. Bonds6

About N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline (PubChem CID 66543602) has the molecular formula C16H17BrClNO3 and a molecular weight of 386.67 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline
PubChem CID66543602
Molecular FormulaC16H17BrClNO3
Molecular Weight386.67 g/mol
Exact Mass385.01
IUPAC NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NCc2c(Br)ccc(OC)c2OC)cc1Cl
InChIInChI=1S/C16H17BrClNO3/c1-20-14-6-4-10(8-13(14)18)19-9-11-12(17)5-7-15(21-2)16(11)22-3/h4-8,19H,9H2,1-3H3
InChIKeyKOEYPOAJAYNZPH-UHFFFAOYSA-N
XLogP4.74
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66543626
5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66543511
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544347
2-[3-bromo-2-[(3-chloro-4-methylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543803
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
CID 66543744
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544265
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-4-methylaniline
CID 66543424
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543478
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline?
The IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline (CID 66543602) is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline.
What is the SMILES notation for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline?
The canonical SMILES for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline is COc1ccc(NCc2c(Br)ccc(OC)c2OC)cc1Cl.
What is the InChIKey of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline?
The InChIKey is KOEYPOAJAYNZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO3/c1-20-14-6-4-10(8-13(14)18)19-9-11-12(17)5-7-15(21-2)16(11)22-3/h4-8,19H,9H2,1-3H3.
What are the key properties of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline?
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline has a molecular weight of 386.67 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline is sourced from PubChem (CID 66543602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).