N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine

C14H22BrNOS — CID 113473394

IUPACN-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCSCCOc1c(Br)cccc1CNCC(C)C
InChIInChI=1S/C14H22BrNOS/c1-11(2)9-16-10-12-5-4-6-13(15)14(12)17-7-8-18-3/h4-6,11,16H,7-10H2,1-3H3
InChIKeyOHJUJGMJXWMHOK-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.94
Rot. Bonds8

About N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 113473394) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID113473394
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC NameN-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCSCCOc1c(Br)cccc1CNCC(C)C
InChIInChI=1S/C14H22BrNOS/c1-11(2)9-16-10-12-5-4-6-13(15)14(12)17-7-8-18-3/h4-6,11,16H,7-10H2,1-3H3
InChIKeyOHJUJGMJXWMHOK-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 81105537
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
1-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63058872
N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63058696
N-[(3-bromo-2-butan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 55192516
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 82867089
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
N-[[2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112610263
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060490
1-[3-bromo-2-(2-methylpropoxy)phenyl]-N-methylmethanamine
CID 61389671

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 113473394) is N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine is CSCCOc1c(Br)cccc1CNCC(C)C.
What is the InChIKey of N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OHJUJGMJXWMHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-11(2)9-16-10-12-5-4-6-13(15)14(12)17-7-8-18-3/h4-6,11,16H,7-10H2,1-3H3.
What are the key properties of N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 332.31 g/mol, XLogP of 3.94, 8 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-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 113473394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).