N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine

C12H20BrNOS — CID 103271033

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NCc1cc(Br)cs1)C(C)C
InChIInChI=1S/C12H20BrNOS/c1-4-15-7-12(9(2)3)14-6-11-5-10(13)8-16-11/h5,8-9,12,14H,4,6-7H2,1-3H3
InChIKeyZTBCBMYIUTZGGT-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.66
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine

N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine (PubChem CID 103271033) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
PubChem CID103271033
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NCc1cc(Br)cs1)C(C)C
InChIInChI=1S/C12H20BrNOS/c1-4-15-7-12(9(2)3)14-6-11-5-10(13)8-16-11/h5,8-9,12,14H,4,6-7H2,1-3H3
InChIKeyZTBCBMYIUTZGGT-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833486
N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353716
N-[(4-bromothiophen-2-yl)methyl]-4-methoxybutan-2-amine
CID 62732795
N-[(3,4-dibromophenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 114114869
N-[(4-chlorothiophen-2-yl)methyl]-1-ethoxypropan-2-amine
CID 79420004
methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
CID 43732481
1-(4-bromothiophen-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107167279
2-[(4-bromothiophen-2-yl)methylamino]butan-1-ol;hydrochloride
CID 132893007
1-ethoxy-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 103271203
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271178
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552930
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine (CID 103271033) is N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine is CCOCC(NCc1cc(Br)cs1)C(C)C.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The InChIKey is ZTBCBMYIUTZGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-4-15-7-12(9(2)3)14-6-11-5-10(13)8-16-11/h5,8-9,12,14H,4,6-7H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine has a molecular weight of 306.27 g/mol, XLogP of 3.66, 7 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]-1-ethoxy-3-methylbutan-2-amine is sourced from PubChem (CID 103271033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).