N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine

C14H22BrNOS — CID 113466393

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCC(C)SC
InChIInChI=1S/C14H22BrNOS/c1-4-7-17-14-6-5-13(15)8-12(14)10-16-9-11(2)18-3/h5-6,8,11,16H,4,7,9-10H2,1-3H3
InChIKeyLDBLQVNQZJRNLC-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.08
Rot. Bonds8

About N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine

N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 113466393) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
PubChem CID113466393
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCC(C)SC
InChIInChI=1S/C14H22BrNOS/c1-4-7-17-14-6-5-13(15)8-12(14)10-16-9-11(2)18-3/h5-6,8,11,16H,4,7,9-10H2,1-3H3
InChIKeyLDBLQVNQZJRNLC-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

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910425
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757558
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63453722
1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
CID 82712779
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289926
N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047756

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine (CID 113466393) is N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine is CCCOc1ccc(Br)cc1CNCC(C)SC.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is LDBLQVNQZJRNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-4-7-17-14-6-5-13(15)8-12(14)10-16-9-11(2)18-3/h5-6,8,11,16H,4,7,9-10H2,1-3H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine?
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-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-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 113466393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).