N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine

C20H27BrN2O2 — CID 78824249

IUPACN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
SMILESCCOc1cc(CNC(CN(C)C)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C20H27BrN2O2/c1-5-25-19-12-15(11-17(21)20(19)24-4)13-22-18(14-23(2)3)16-9-7-6-8-10-16/h6-12,18,22H,5,13-14H2,1-4H3
InChIKeyPOYAUPWUPIYAEB-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.25
Rot. Bonds9

About N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine

N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 78824249) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
PubChem CID78824249
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
SMILESCCOc1cc(CNC(CN(C)C)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C20H27BrN2O2/c1-5-25-19-12-15(11-17(21)20(19)24-4)13-22-18(14-23(2)3)16-9-7-6-8-10-16/h6-12,18,22H,5,13-14H2,1-4H3
InChIKeyPOYAUPWUPIYAEB-UHFFFAOYSA-N
XLogP4.25
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823898
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823901
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
N-[(3,5-dimethoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78824238
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
2-[2-bromo-6-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide
CID 17155901
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823902

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine (CID 78824249) is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine is CCOc1cc(CNC(CN(C)C)c2ccccc2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is POYAUPWUPIYAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-5-25-19-12-15(11-17(21)20(19)24-4)13-22-18(14-23(2)3)16-9-7-6-8-10-16/h6-12,18,22H,5,13-14H2,1-4H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 407.35 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 78824249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).