3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine

C12H20BrNS — CID 81019117

IUPAC3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)c1sccc1Br
InChIInChI=1S/C12H20BrNS/c1-9(2)8-14-6-4-10(3)12-11(13)5-7-15-12/h5,7,9-10,14H,4,6,8H2,1-3H3
InChIKeyMVNKQZWFLOPOSU-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.25
Rot. Bonds6

About 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine

3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 81019117) has the molecular formula C12H20BrNS and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID81019117
Molecular FormulaC12H20BrNS
Molecular Weight290.27 g/mol
Exact Mass289.05
IUPAC Name3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)c1sccc1Br
InChIInChI=1S/C12H20BrNS/c1-9(2)8-14-6-4-10(3)12-11(13)5-7-15-12/h5,7,9-10,14H,4,6,8H2,1-3H3
InChIKeyMVNKQZWFLOPOSU-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-3-thiophen-2-ylbutan-1-amine
CID 81020260
(1S)-1-(3-bromothiophen-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 171230637
2-(3-bromothiophen-2-yl)-2-(2-methylpropylamino)acetic acid
CID 115380650
N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine
CID 60815874
3-(4-bromo-3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 106763816
N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 65196718
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylpentan-2-amine
CID 43775777
3-(3-bromothiophen-2-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 62725350
4-[1-(3-bromothiophen-2-yl)ethylamino]-3-methylbutan-1-ol
CID 66092233
N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine
CID 114275717
(1S)-1-(3-bromothiophen-2-yl)-2-methylpropan-1-amine
CID 131098099
1-(3-bromothiophen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981561

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine (CID 81019117) is 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)c1sccc1Br.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is MVNKQZWFLOPOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNS/c1-9(2)8-14-6-4-10(3)12-11(13)5-7-15-12/h5,7,9-10,14H,4,6,8H2,1-3H3.
What are the key properties of 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine?
3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 290.27 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81019117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).