N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine

C17H29NS — CID 63517424

IUPACN-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NS/c1-14(2)10-11-18-12-13-19-16-8-6-15(7-9-16)17(3,4)5/h6-9,14,18H,10-13H2,1-5H3
InChIKeyGYZDLTMJMSIAEM-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.71
Rot. Bonds7

About N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine

N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine (PubChem CID 63517424) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
PubChem CID63517424
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NS/c1-14(2)10-11-18-12-13-19-16-8-6-15(7-9-16)17(3,4)5/h6-9,14,18H,10-13H2,1-5H3
InChIKeyGYZDLTMJMSIAEM-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.71
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

N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 63515460
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine
CID 63515463
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
2-methyl-N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 62582800
N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 61386045
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
CID 20573123
3-(4-tert-butylphenyl)-N-propylbutan-1-amine
CID 81020319
N-[2-(2,5-difluorophenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 55092243
N-[(4-tert-butylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 63477065

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine (CID 63517424) is N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine is CC(C)CCNCCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine?
The InChIKey is GYZDLTMJMSIAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-14(2)10-11-18-12-13-19-16-8-6-15(7-9-16)17(3,4)5/h6-9,14,18H,10-13H2,1-5H3.
What are the key properties of N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine?
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 63517424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).