1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine

C15H17BrClNOS — CID 63421902

IUPAC1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C15H17BrClNOS/c1-2-11(18)7-10-3-5-14(13(16)8-10)19-9-12-4-6-15(17)20-12/h3-6,8,11H,2,7,9,18H2,1H3
InChIKeyKRUCVUBNMBVNAN-UHFFFAOYSA-N
MW374.73 g/mol
LogP5.02
Rot. Bonds6

About 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine

1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine (PubChem CID 63421902) has the molecular formula C15H17BrClNOS and a molecular weight of 374.73 g/mol. Its IUPAC name is 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
PubChem CID63421902
Molecular FormulaC15H17BrClNOS
Molecular Weight374.73 g/mol
Exact Mass372.99
IUPAC Name1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C15H17BrClNOS/c1-2-11(18)7-10-3-5-14(13(16)8-10)19-9-12-4-6-15(17)20-12/h3-6,8,11H,2,7,9,18H2,1H3
InChIKeyKRUCVUBNMBVNAN-UHFFFAOYSA-N
XLogP5.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine (CID 63421902) is 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine is CCC(N)Cc1ccc(OCc2ccc(Cl)s2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine?
The InChIKey is KRUCVUBNMBVNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNOS/c1-2-11(18)7-10-3-5-14(13(16)8-10)19-9-12-4-6-15(17)20-12/h3-6,8,11H,2,7,9,18H2,1H3.
What are the key properties of 1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine?
1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine has a molecular weight of 374.73 g/mol, XLogP of 5.02, 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-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 63421902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).