N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine

C14H23NOS — CID 115632527

IUPACN-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H23NOS/c1-14(2,3)13-7-5-12(6-8-13)11-15-9-10-17(4)16/h5-8,15H,9-11H2,1-4H3
InChIKeyACQFWLXFHPATPY-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.45
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine

N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115632527) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115632527
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H23NOS/c1-14(2,3)13-7-5-12(6-8-13)11-15-9-10-17(4)16/h5-8,15H,9-11H2,1-4H3
InChIKeyACQFWLXFHPATPY-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4-Tert-butylphenyl)methyl](methyl)amine
CID 2396874
2-[(3-Methylphenyl)methylazaniumyl]ethanesulfonate
CID 72200946
1-(3-methylphenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 72014632
2-(benzylamino)-N-octylethanesulfonamide
CID 45479974
Thiazolidine, 2-(p-tolyl)-2-methyl-
CID 120797
2-(benzylamino)-N-butylethanesulfonamide
CID 44602030
1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177
N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51086178
1-(3-fluorophenyl)-N-(3-methylsulfonylpropyl)cyclopropan-1-amine
CID 75443076
2-dimethylaminoethyl N-[(4-tert-butylphenyl)methyl]carbamodithioate
CID 3008024
t-Butylbenzylmethylamin HCl
CID 121230625
(1R)-1-phenyl-N-[2-(trifluoromethylsulfinyl)ethyl]ethanamine
CID 135040330

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine (CID 115632527) is N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is ACQFWLXFHPATPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-14(2,3)13-7-5-12(6-8-13)11-15-9-10-17(4)16/h5-8,15H,9-11H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine?
N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 253.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115632527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).