N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine

C20H26BrNO3 — CID 29228113

IUPACN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCCCOc1c(CNCCc2ccc(OC)cc2)cc(Br)cc1OC
InChIInChI=1S/C20H26BrNO3/c1-4-11-25-20-16(12-17(21)13-19(20)24-3)14-22-10-9-15-5-7-18(23-2)8-6-15/h5-8,12-13,22H,4,9-11,14H2,1-3H3
InChIKeyZYBFSGVFTCZKKQ-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.59
Rot. Bonds10

About N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine

N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 29228113) has the molecular formula C20H26BrNO3 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
PubChem CID29228113
Molecular FormulaC20H26BrNO3
Molecular Weight408.34 g/mol
Exact Mass407.11
IUPAC NameN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCCCOc1c(CNCCc2ccc(OC)cc2)cc(Br)cc1OC
InChIInChI=1S/C20H26BrNO3/c1-4-11-25-20-16(12-17(21)13-19(20)24-3)14-22-10-9-15-5-7-18(23-2)8-6-15/h5-8,12-13,22H,4,9-11,14H2,1-3H3
InChIKeyZYBFSGVFTCZKKQ-UHFFFAOYSA-N
XLogP4.59
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 66530786
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 29228094
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol
CID 22081240
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526249
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
CID 29228055
4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227830
(2R)-N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-2-amine
CID 29228088
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
2-(4-methoxyphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 43220553
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine (CID 29228113) is N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine is CCCOc1c(CNCCc2ccc(OC)cc2)cc(Br)cc1OC.
What is the InChIKey of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is ZYBFSGVFTCZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO3/c1-4-11-25-20-16(12-17(21)13-19(20)24-3)14-22-10-9-15-5-7-18(23-2)8-6-15/h5-8,12-13,22H,4,9-11,14H2,1-3H3.
What are the key properties of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine?
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 408.34 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 29228113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).