N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C21H28BrNO4 — CID 66537304

IUPACN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2c(Br)ccc(OC)c2OC(C)C)cc1OC
InChIInChI=1S/C21H28BrNO4/c1-14(2)27-21-16(17(22)7-9-19(21)25-4)13-23-11-10-15-6-8-18(24-3)20(12-15)26-5/h6-9,12,14,23H,10-11,13H2,1-5H3
InChIKeyYFPGRRMYYFFCSW-UHFFFAOYSA-N
MW438.36 g/mol
LogP4.59
Rot. Bonds10

About N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 66537304) has the molecular formula C21H28BrNO4 and a molecular weight of 438.36 g/mol. Its IUPAC name is N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID66537304
Molecular FormulaC21H28BrNO4
Molecular Weight438.36 g/mol
Exact Mass437.12
IUPAC NameN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2c(Br)ccc(OC)c2OC(C)C)cc1OC
InChIInChI=1S/C21H28BrNO4/c1-14(2)27-21-16(17(22)7-9-19(21)25-4)13-23-11-10-15-6-8-18(24-3)20(12-15)26-5/h6-9,12,14,23H,10-11,13H2,1-5H3
InChIKeyYFPGRRMYYFFCSW-UHFFFAOYSA-N
XLogP4.59
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66537459
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66537469
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66536682
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66537508
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 2163807
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 39422750
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 66537304) is N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCNCc2c(Br)ccc(OC)c2OC(C)C)cc1OC.
What is the InChIKey of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is YFPGRRMYYFFCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO4/c1-14(2)27-21-16(17(22)7-9-19(21)25-4)13-23-11-10-15-6-8-18(24-3)20(12-15)26-5/h6-9,12,14,23H,10-11,13H2,1-5H3.
What are the key properties of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 438.36 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 66537304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).