N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine

C20H22BrNO2 — CID 2982485

IUPACN-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine
SMILESC#CCOc1cc(Br)c(CNCCc2ccccc2)cc1OCC
InChIInChI=1S/C20H22BrNO2/c1-3-12-24-20-14-18(21)17(13-19(20)23-4-2)15-22-11-10-16-8-6-5-7-9-16/h1,5-9,13-14,22H,4,10-12,15H2,2H3
InChIKeyBHXAWWFOGKWNQW-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.19
Rot. Bonds9

About N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine

N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine (PubChem CID 2982485) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine
PubChem CID2982485
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC NameN-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine
SMILESC#CCOc1cc(Br)c(CNCCc2ccccc2)cc1OCC
InChIInChI=1S/C20H22BrNO2/c1-3-12-24-20-14-18(21)17(13-19(20)23-4-2)15-22-11-10-16-8-6-5-7-9-16/h1,5-9,13-14,22H,4,10-12,15H2,2H3
InChIKeyBHXAWWFOGKWNQW-UHFFFAOYSA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66532263
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 66533276
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533485
2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027057
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
2-[(2-bromo-4,5-diethoxyphenyl)methylamino]-1-phenylethanol
CID 66533959
2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine (CID 2982485) is N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine is C#CCOc1cc(Br)c(CNCCc2ccccc2)cc1OCC.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine?
The InChIKey is BHXAWWFOGKWNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-3-12-24-20-14-18(21)17(13-19(20)23-4-2)15-22-11-10-16-8-6-5-7-9-16/h1,5-9,13-14,22H,4,10-12,15H2,2H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine?
N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine has a molecular weight of 388.31 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 2982485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).