N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine

C15H20BrNOS — CID 115639384

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESC#CCOc1ccc(Br)cc1CNCCCCSC
InChIInChI=1S/C15H20BrNOS/c1-3-9-18-15-7-6-14(16)11-13(15)12-17-8-4-5-10-19-2/h1,6-7,11,17H,4-5,8-10,12H2,2H3
InChIKeyKKNUBLPYCXQSLQ-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.69
Rot. Bonds9

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639384) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639384
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESC#CCOc1ccc(Br)cc1CNCCCCSC
InChIInChI=1S/C15H20BrNOS/c1-3-9-18-15-7-6-14(16)11-13(15)12-17-8-4-5-10-19-2/h1,6-7,11,17H,4-5,8-10,12H2,2H3
InChIKeyKKNUBLPYCXQSLQ-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 122176993
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694426
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
CID 119111453
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 113473381
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639384) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine is C#CCOc1ccc(Br)cc1CNCCCCSC.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is KKNUBLPYCXQSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-3-9-18-15-7-6-14(16)11-13(15)12-17-8-4-5-10-19-2/h1,6-7,11,17H,4-5,8-10,12H2,2H3.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).