N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine

C12H17NOS — CID 115691100

IUPACN-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C12H17NOS/c1-4-10(2)13-9-11-5-7-12(8-6-11)15(3)14/h4-8,10,13H,1,9H2,2-3H3
InChIKeyXSBGNTPGPTVEFI-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.09
Rot. Bonds5

About N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine

N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine (PubChem CID 115691100) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine
PubChem CID115691100
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C12H17NOS/c1-4-10(2)13-9-11-5-7-12(8-6-11)15(3)14/h4-8,10,13H,1,9H2,2-3H3
InChIKeyXSBGNTPGPTVEFI-UHFFFAOYSA-N
XLogP2.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.09
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-[(4-methylsulfinylphenyl)methyl]formamide
CID 144669609
2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol
CID 75377998
N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691104
(2R)-1-(4-methylphenoxy)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]propan-2-amine
CID 97222553
1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine
CID 86778766
(2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine
CID 97031493
N-[(4-methoxy-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691288
(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
CID 97031531
2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
CID 115682820
N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine
CID 115691183
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
CID 97021503

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine?
The IUPAC name of N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine (CID 115691100) is N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine.
What is the SMILES notation for N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine?
The canonical SMILES for N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine is C=CC(C)NCc1ccc(S(C)=O)cc1.
What is the InChIKey of N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine?
The InChIKey is XSBGNTPGPTVEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-4-10(2)13-9-11-5-7-12(8-6-11)15(3)14/h4-8,10,13H,1,9H2,2-3H3.
What are the key properties of N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine?
N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine has a molecular weight of 223.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine is sourced from PubChem (CID 115691100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).