1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine

C15H17Br2NOS — CID 63422163

IUPAC1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2cc(Br)cs2)c(Br)c1
InChIInChI=1S/C15H17Br2NOS/c1-2-12(18)5-10-3-4-15(14(17)6-10)19-8-13-7-11(16)9-20-13/h3-4,6-7,9,12H,2,5,8,18H2,1H3
InChIKeyWZFRAJHLSFNZRR-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.13
Rot. Bonds6

About 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine

1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine (PubChem CID 63422163) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
PubChem CID63422163
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC Name1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2cc(Br)cs2)c(Br)c1
InChIInChI=1S/C15H17Br2NOS/c1-2-12(18)5-10-3-4-15(14(17)6-10)19-8-13-7-11(16)9-20-13/h3-4,6-7,9,12H,2,5,8,18H2,1H3
InChIKeyWZFRAJHLSFNZRR-UHFFFAOYSA-N
XLogP5.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422250
1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63421902
[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methanamine
CID 63045122
1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 55146768
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]butan-2-amine
CID 79882803
1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 63050827
1-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]butan-2-amine
CID 63052191
N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63062514
1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
CID 63052364
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine (CID 63422163) is 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine is CCC(N)Cc1ccc(OCc2cc(Br)cs2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine?
The InChIKey is WZFRAJHLSFNZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-2-12(18)5-10-3-4-15(14(17)6-10)19-8-13-7-11(16)9-20-13/h3-4,6-7,9,12H,2,5,8,18H2,1H3.
What are the key properties of 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine?
1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine has a molecular weight of 419.18 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 63422163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).