N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine

C20H26BrNO3 — CID 66537459

IUPACN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1CCNCc1c(Br)ccc(OC)c1OC(C)C
InChIInChI=1S/C20H26BrNO3/c1-14(2)25-20-16(17(21)9-10-19(20)24-4)13-22-12-11-15-7-5-6-8-18(15)23-3/h5-10,14,22H,11-13H2,1-4H3
InChIKeyRQJOCUVWLQYLGB-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.59
Rot. Bonds9

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

N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine (PubChem CID 66537459) has the molecular formula C20H26BrNO3 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
PubChem CID66537459
Molecular FormulaC20H26BrNO3
Molecular Weight408.34 g/mol
Exact Mass407.11
IUPAC NameN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1CCNCc1c(Br)ccc(OC)c1OC(C)C
InChIInChI=1S/C20H26BrNO3/c1-14(2)25-20-16(17(21)9-10-19(20)24-4)13-22-12-11-15-7-5-6-8-18(15)23-3/h5-10,14,22H,11-13H2,1-4H3
InChIKeyRQJOCUVWLQYLGB-UHFFFAOYSA-N
XLogP4.59
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-1-(2-chlorophenyl)methanamine
CID 66537508
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-(3,4-dimethoxyphenyl)ethanamine
CID 66537304
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66537469
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66536633
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 66535982
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
CID 117484933
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530984
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43388382

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The IUPAC name of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine (CID 66537459) is N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine is COc1ccccc1CCNCc1c(Br)ccc(OC)c1OC(C)C.
What is the InChIKey of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The InChIKey is RQJOCUVWLQYLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO3/c1-14(2)25-20-16(17(21)9-10-19(20)24-4)13-22-12-11-15-7-5-6-8-18(15)23-3/h5-10,14,22H,11-13H2,1-4H3.
What are the key properties of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine has a molecular weight of 408.34 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 66537459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).