1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine

C15H20BrNS — CID 104806304

IUPAC1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine
SMILESCC#CCCC(CSc1cccc(Br)c1)NCC
InChIInChI=1S/C15H20BrNS/c1-3-5-6-9-14(17-4-2)12-18-15-10-7-8-13(16)11-15/h7-8,10-11,14,17H,4,6,9,12H2,1-2H3
InChIKeyIBMSSQWJCYWMGU-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.32
Rot. Bonds7

About 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine

1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine (PubChem CID 104806304) has the molecular formula C15H20BrNS and a molecular weight of 326.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine
PubChem CID104806304
Molecular FormulaC15H20BrNS
Molecular Weight326.30 g/mol
Exact Mass325.05
IUPAC Name1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine
SMILESCC#CCCC(CSc1cccc(Br)c1)NCC
InChIInChI=1S/C15H20BrNS/c1-3-5-6-9-14(17-4-2)12-18-15-10-7-8-13(16)11-15/h7-8,10-11,14,17H,4,6,9,12H2,1-2H3
InChIKeyIBMSSQWJCYWMGU-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66158840
1-(3-bromophenyl)-3-(3-bromophenyl)sulfanyl-N-ethylpropan-2-amine
CID 66161199
1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103010950
1-(3-bromophenyl)-N-ethyl-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66071258
N-ethyl-1-phenylsulfanylhex-5-yn-2-amine
CID 65143383
1-(3-bromophenyl)sulfanylhexan-2-ylhydrazine
CID 105238265
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(4-fluorophenyl)ethanamine
CID 66158848
1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66159440
1-(3-bromophenyl)hex-4-ynylhydrazine
CID 105198062
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
N-ethyl-1-(3-methylphenyl)sulfanylpent-4-yn-2-amine
CID 66088364

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine (CID 104806304) is 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine is CC#CCCC(CSc1cccc(Br)c1)NCC.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine?
The InChIKey is IBMSSQWJCYWMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNS/c1-3-5-6-9-14(17-4-2)12-18-15-10-7-8-13(16)11-15/h7-8,10-11,14,17H,4,6,9,12H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine?
1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine has a molecular weight of 326.30 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine is sourced from PubChem (CID 104806304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).