N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine

C17H22BrNOS — CID 107558674

IUPACN-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(OCc2ccc(CNCC(C)C)s2)c(Br)c1
InChIInChI=1S/C17H22BrNOS/c1-12(2)9-19-10-14-5-6-15(21-14)11-20-17-7-4-13(3)8-16(17)18/h4-8,12,19H,9-11H2,1-3H3
InChIKeyQKIONQMBMTZQNV-UHFFFAOYSA-N
MW368.34 g/mol
LogP5.14
Rot. Bonds7

About N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107558674) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID107558674
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC NameN-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(OCc2ccc(CNCC(C)C)s2)c(Br)c1
InChIInChI=1S/C17H22BrNOS/c1-12(2)9-19-10-14-5-6-15(21-14)11-20-17-7-4-13(3)8-16(17)18/h4-8,12,19H,9-11H2,1-3H3
InChIKeyQKIONQMBMTZQNV-UHFFFAOYSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-[(2-bromo-4-fluorophenoxy)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107558390
N-[[5-[(3,5-difluorophenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558865
N-[[5-[(2-bromo-4-methoxyphenoxy)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107559265
N-[[5-[(4-ethylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558452
N-[[5-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107558732
N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 64712467
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 63497529
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63486006
2-bromo-5-[(2-chloro-4-methylphenoxy)methyl]thiophene
CID 63457739
2-methyl-N-[[5-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107557958
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[5-[(4-bromo-2-chlorophenoxy)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107558694

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine (CID 107558674) is N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine is Cc1ccc(OCc2ccc(CNCC(C)C)s2)c(Br)c1.
What is the InChIKey of N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is QKIONQMBMTZQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-12(2)9-19-10-14-5-6-15(21-14)11-20-17-7-4-13(3)8-16(17)18/h4-8,12,19H,9-11H2,1-3H3.
What are the key properties of N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 368.34 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-bromo-4-methylphenoxy)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107558674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).