2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine

C14H20BrNS — CID 103068114

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSc1ccccc1Br
InChIInChI=1S/C14H20BrNS/c1-11(9-16-14(2,3)4)10-17-13-8-6-5-7-12(13)15/h5-8,16H,1,9-10H2,2-4H3
InChIKeyAUJGBZHHXRRCOF-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.49
Rot. Bonds5

About 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine

2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine (PubChem CID 103068114) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine
PubChem CID103068114
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSc1ccccc1Br
InChIInChI=1S/C14H20BrNS/c1-11(9-16-14(2,3)4)10-17-13-8-6-5-7-12(13)15/h5-8,16H,1,9-10H2,2-4H3
InChIKeyAUJGBZHHXRRCOF-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(pyridin-2-ylsulfanylmethyl)prop-2-en-1-amine
CID 103068261
N-tert-butyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine
CID 103068309
4-(2-bromophenyl)sulfanyl-2-methylbutan-2-ol
CID 79176960
N-[[2-(2-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63807824
N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine
CID 107781380
1-(2-bromophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496169
1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine
CID 64613503
1-(2-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79186666
5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol
CID 64819935
1-(2-bromophenyl)sulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64614328
methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
CID 66143320
2-(2-bromophenyl)sulfanyl-1-(3-bromothiophen-2-yl)ethanone
CID 43654841

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine (CID 103068114) is 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine is C=C(CNC(C)(C)C)CSc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine?
The InChIKey is AUJGBZHHXRRCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-11(9-16-14(2,3)4)10-17-13-8-6-5-7-12(13)15/h5-8,16H,1,9-10H2,2-4H3.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine?
2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine has a molecular weight of 314.29 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]-N-tert-butylprop-2-en-1-amine is sourced from PubChem (CID 103068114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).