N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine

C17H22BrNOS — CID 63776384

IUPACN-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCCc2cccs2)c(Br)c1
InChIInChI=1S/C17H22BrNOS/c1-13(2)11-19-12-14-5-6-17(16(18)10-14)20-8-7-15-4-3-9-21-15/h3-6,9-10,13,19H,7-8,11-12H2,1-2H3
InChIKeyPJCFIPKUZUQPHV-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.88
Rot. Bonds8

About N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63776384) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63776384
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC NameN-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCCc2cccs2)c(Br)c1
InChIInChI=1S/C17H22BrNOS/c1-13(2)11-19-12-14-5-6-17(16(18)10-14)20-8-7-15-4-3-9-21-15/h3-6,9-10,13,19H,7-8,11-12H2,1-2H3
InChIKeyPJCFIPKUZUQPHV-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-propoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 29222692
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499249
2-[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 63773539
2-methyl-N-[[3-(2-thiophen-2-ylethoxymethyl)phenyl]methyl]propan-1-amine
CID 62485809
2-methyl-N-[[6-methyl-4-(2-thiophen-2-ylethoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81253361
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
N-[[3-fluoro-4-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 107686825
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009
N-[[3-chloro-6-(2-thiophen-2-ylethoxy)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62321402
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[5-chloro-2-(2-thiophen-2-ylethoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 114928581
5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662947

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 63776384) is N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(OCCc2cccs2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is PJCFIPKUZUQPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-13(2)11-19-12-14-5-6-17(16(18)10-14)20-8-7-15-4-3-9-21-15/h3-6,9-10,13,19H,7-8,11-12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 368.34 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63776384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).