N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine

C11H18BrNO2S — CID 102835924

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine
SMILESCOC(OC)C(C)NCc1cc(Br)c(C)s1
InChIInChI=1S/C11H18BrNO2S/c1-7(11(14-3)15-4)13-6-9-5-10(12)8(2)16-9/h5,7,11,13H,6H2,1-4H3
InChIKeyCQKWORAAQKODLU-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.92
Rot. Bonds6

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine (PubChem CID 102835924) has the molecular formula C11H18BrNO2S and a molecular weight of 308.24 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine
PubChem CID102835924
Molecular FormulaC11H18BrNO2S
Molecular Weight308.24 g/mol
Exact Mass307.02
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine
SMILESCOC(OC)C(C)NCc1cc(Br)c(C)s1
InChIInChI=1S/C11H18BrNO2S/c1-7(11(14-3)15-4)13-6-9-5-10(12)8(2)16-9/h5,7,11,13H,6H2,1-4H3
InChIKeyCQKWORAAQKODLU-UHFFFAOYSA-N
XLogP2.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-5-methylthiophen-2-yl)methylamino]propan-1-ol
CID 102831611
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pentan-2-amine
CID 102830099
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 102837149
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102834807
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]pentan-1-ol
CID 102836538
N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106226201
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine
CID 114115104
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 102833535
2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol
CID 107740818
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine (CID 102835924) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine is COC(OC)C(C)NCc1cc(Br)c(C)s1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine?
The InChIKey is CQKWORAAQKODLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2S/c1-7(11(14-3)15-4)13-6-9-5-10(12)8(2)16-9/h5,7,11,13H,6H2,1-4H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine has a molecular weight of 308.24 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine is sourced from PubChem (CID 102835924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).