N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine

C17H19Br2NO — CID 104851189

IUPACN-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(Br)c1)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-4-20-17(13-7-11(2)8-14(18)9-13)12-5-6-16(21-3)15(19)10-12/h5-10,17,20H,4H2,1-3H3
InChIKeyPFMBTADGOTXGSA-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.23
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine

N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine (PubChem CID 104851189) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine
PubChem CID104851189
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(Br)c1)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-4-20-17(13-7-11(2)8-14(18)9-13)12-5-6-16(21-3)15(19)10-12/h5-10,17,20H,4H2,1-3H3
InChIKeyPFMBTADGOTXGSA-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487806
N-[(3-bromo-4-methoxyphenyl)-pyridin-4-ylmethyl]ethanamine
CID 43487751
N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212535
N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 104851219
N-[(3-bromo-5-methylphenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107130305
N-[(3-bromo-4-methoxyphenyl)-(3-methylphenyl)methyl]propan-1-amine
CID 43493872
N-[(3-bromo-5-methylphenyl)-(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 104851214
N-[(5-bromo-2-chlorophenyl)-(3-bromo-4-methoxyphenyl)methyl]ethanamine
CID 43487727
N-[(3-bromo-4-methoxyphenyl)-(2-bromo-3-methylphenyl)methyl]ethanamine
CID 107981905
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(3-chloro-4-methoxyphenyl)-(3-chloro-5-methylphenyl)methyl]ethanamine
CID 81315754

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine (CID 104851189) is N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine is CCNC(c1cc(C)cc(Br)c1)c1ccc(OC)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine?
The InChIKey is PFMBTADGOTXGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-4-20-17(13-7-11(2)8-14(18)9-13)12-5-6-16(21-3)15(19)10-12/h5-10,17,20H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine?
N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine has a molecular weight of 413.15 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 104851189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).