(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine

C14H15Br2NOS — CID 102836707

IUPAC(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H15Br2NOS/c1-9(10-3-5-11(18-2)6-4-10)17-8-12-7-13(15)14(16)19-12/h3-7,9,17H,8H2,1-2H3/t9-/m0/s1
InChIKeySYEVZHXJNFYXJG-VIFPVBQESA-N
MW405.16 g/mol
LogP5.13
Rot. Bonds5

About (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine

(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine (PubChem CID 102836707) has the molecular formula C14H15Br2NOS and a molecular weight of 405.16 g/mol. Its IUPAC name is (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
PubChem CID102836707
Molecular FormulaC14H15Br2NOS
Molecular Weight405.16 g/mol
Exact Mass402.92
IUPAC Name(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H15Br2NOS/c1-9(10-3-5-11(18-2)6-4-10)17-8-12-7-13(15)14(16)19-12/h3-7,9,17H,8H2,1-2H3/t9-/m0/s1
InChIKeySYEVZHXJNFYXJG-VIFPVBQESA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.16
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 102834326
(1R)-1-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 81370537
1-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62048402
N-[(4,5-dibromothiophen-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 102835571
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 102833535
N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115693136
(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 104865436
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102834807
(1R)-N-[(3-bromo-4-methylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 105401602
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 79427378
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine (CID 102836707) is (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine is COc1ccc([C@H](C)NCc2cc(Br)c(Br)s2)cc1.
What is the InChIKey of (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The InChIKey is SYEVZHXJNFYXJG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15Br2NOS/c1-9(10-3-5-11(18-2)6-4-10)17-8-12-7-13(15)14(16)19-12/h3-7,9,17H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine has a molecular weight of 405.16 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 102836707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).