N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine

C12H20BrNS — CID 78966671

IUPACN-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCC(CNCc1cc(Br)cs1)C(C)(C)C
InChIInChI=1S/C12H20BrNS/c1-9(12(2,3)4)6-14-7-11-5-10(13)8-15-11/h5,8-9,14H,6-7H2,1-4H3
InChIKeyJCALBJDHJKFRNI-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.28
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine

N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine (PubChem CID 78966671) has the molecular formula C12H20BrNS and a molecular weight of 290.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
PubChem CID78966671
Molecular FormulaC12H20BrNS
Molecular Weight290.27 g/mol
Exact Mass289.05
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCC(CNCc1cc(Br)cs1)C(C)(C)C
InChIInChI=1S/C12H20BrNS/c1-9(12(2,3)4)6-14-7-11-5-10(13)8-15-11/h5,8-9,14H,6-7H2,1-4H3
InChIKeyJCALBJDHJKFRNI-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
(2S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833486
1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol
CID 115621916
1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60971110
1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol
CID 115790391
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286
(S)-N-[(4-bromothiophen-2-yl)methyl]-2-methylpropane-2-sulfinamide
CID 163224948
4-(4-bromothiophen-2-yl)-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 81015868
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
CID 62578173
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine (CID 78966671) is N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine is CC(CNCc1cc(Br)cs1)C(C)(C)C.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The InChIKey is JCALBJDHJKFRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNS/c1-9(12(2,3)4)6-14-7-11-5-10(13)8-15-11/h5,8-9,14H,6-7H2,1-4H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine has a molecular weight of 290.27 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 78966671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).