N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine

C14H22BrNOS — CID 113473368

IUPACN-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
SMILESCSCCCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C14H22BrNOS/c1-11(2)16-10-12-5-6-14(13(15)9-12)17-7-4-8-18-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyWWQCJSVKRDYORZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.08
Rot. Bonds8

About N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine (PubChem CID 113473368) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
PubChem CID113473368
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC NameN-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
SMILESCSCCCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C14H22BrNOS/c1-11(2)16-10-12-5-6-14(13(15)9-12)17-7-4-8-18-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyWWQCJSVKRDYORZ-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473285
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999740
N-[[3-bromo-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 79262649
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine (CID 113473368) is N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine is CSCCCOc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine?
The InChIKey is WWQCJSVKRDYORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-11(2)16-10-12-5-6-14(13(15)9-12)17-7-4-8-18-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine has a molecular weight of 332.31 g/mol, XLogP of 4.08, 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-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 113473368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).