N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine

C13H16BrNOS — CID 43085384

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine
SMILESCC(CCc1ccco1)NCc1cc(Br)cs1
InChIInChI=1S/C13H16BrNOS/c1-10(4-5-12-3-2-6-16-12)15-8-13-7-11(14)9-17-13/h2-3,6-7,9-10,15H,4-5,8H2,1H3
InChIKeySDTPFDVBHDURQN-UHFFFAOYSA-N
MW314.25 g/mol
LogP4.21
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine

N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine (PubChem CID 43085384) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine
PubChem CID43085384
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine
SMILESCC(CCc1ccco1)NCc1cc(Br)cs1
InChIInChI=1S/C13H16BrNOS/c1-10(4-5-12-3-2-6-16-12)15-8-13-7-11(14)9-17-13/h2-3,6-7,9-10,15H,4-5,8H2,1H3
InChIKeySDTPFDVBHDURQN-UHFFFAOYSA-N
XLogP4.21
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine (CID 43085384) is N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine is CC(CCc1ccco1)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine?
The InChIKey is SDTPFDVBHDURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-10(4-5-12-3-2-6-16-12)15-8-13-7-11(14)9-17-13/h2-3,6-7,9-10,15H,4-5,8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine has a molecular weight of 314.25 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-(furan-2-yl)butan-2-amine is sourced from PubChem (CID 43085384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).