N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine

C17H22BrNOS — CID 63774723

IUPACN-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(Br)c1OCCc1cccs1
InChIInChI=1S/C17H22BrNOS/c1-17(2,3)19-12-13-6-4-8-15(18)16(13)20-10-9-14-7-5-11-21-14/h4-8,11,19H,9-10,12H2,1-3H3
InChIKeyAJOOZQRPVRQNPF-UHFFFAOYSA-N
MW368.34 g/mol
LogP5.02
Rot. Bonds6

About N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63774723) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63774723
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC NameN-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(Br)c1OCCc1cccs1
InChIInChI=1S/C17H22BrNOS/c1-17(2,3)19-12-13-6-4-8-15(18)16(13)20-10-9-14-7-5-11-21-14/h4-8,11,19H,9-10,12H2,1-3H3
InChIKeyAJOOZQRPVRQNPF-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63059040
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CID 114471631
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615095
N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
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N-[[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107696673
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 63059393
N-[[3-bromo-2-(2-ethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 82925959
N-[[3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]cyclopropanamine
CID 115953954
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55192514
N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983268
N-[2-(2,6-dibromophenoxy)ethyl]-2-methylpropan-2-amine
CID 61385418
2-[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]ethanamine
CID 61391970

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 63774723) is N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(Br)c1OCCc1cccs1.
What is the InChIKey of N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is AJOOZQRPVRQNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-17(2,3)19-12-13-6-4-8-15(18)16(13)20-10-9-14-7-5-11-21-14/h4-8,11,19H,9-10,12H2,1-3H3.
What are the key properties of N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 368.34 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63774723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).