(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine

C18H21Br2NO2 — CID 30620804

IUPAC(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
SMILESCCOc1c(Br)cc(CN[C@H](C)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H21Br2NO2/c1-4-23-18-16(20)9-13(10-17(18)22-3)11-21-12(2)14-5-7-15(19)8-6-14/h5-10,12,21H,4,11H2,1-3H3/t12-/m1/s1
InChIKeyGUAFDRJDDKIOLT-GFCCVEGCSA-N
MW443.18 g/mol
LogP5.47
Rot. Bonds7

About (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine

(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine (PubChem CID 30620804) has the molecular formula C18H21Br2NO2 and a molecular weight of 443.18 g/mol. Its IUPAC name is (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
PubChem CID30620804
Molecular FormulaC18H21Br2NO2
Molecular Weight443.18 g/mol
Exact Mass440.99
IUPAC Name(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
SMILESCCOc1c(Br)cc(CN[C@H](C)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H21Br2NO2/c1-4-23-18-16(20)9-13(10-17(18)22-3)11-21-12(2)14-5-7-15(19)8-6-14/h5-10,12,21H,4,11H2,1-3H3/t12-/m1/s1
InChIKeyGUAFDRJDDKIOLT-GFCCVEGCSA-N
XLogP5.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.18
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
(1R)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351806
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 112800115
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
2-[2-bromo-6-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 1017380
(1S)-1-(4-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 95901161

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine?
The IUPAC name of (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine (CID 30620804) is (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine?
The canonical SMILES for (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine is CCOc1c(Br)cc(CN[C@H](C)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine?
The InChIKey is GUAFDRJDDKIOLT-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21Br2NO2/c1-4-23-18-16(20)9-13(10-17(18)22-3)11-21-12(2)14-5-7-15(19)8-6-14/h5-10,12,21H,4,11H2,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine?
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine has a molecular weight of 443.18 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine is sourced from PubChem (CID 30620804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).