N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine

C15H25NS — CID 63805372

IUPACN-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(SC(C)(C)C)cc1C
InChIInChI=1S/C15H25NS/c1-6-9-16-11-13-7-8-14(10-12(13)2)17-15(3,4)5/h7-8,10,16H,6,9,11H2,1-5H3
InChIKeyKEOHQISHXOVIAO-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.39
Rot. Bonds5

About N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine

N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine (PubChem CID 63805372) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine
PubChem CID63805372
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(SC(C)(C)C)cc1C
InChIInChI=1S/C15H25NS/c1-6-9-16-11-13-7-8-14(10-12(13)2)17-15(3,4)5/h7-8,10,16H,6,9,11H2,1-5H3
InChIKeyKEOHQISHXOVIAO-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.39
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-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63804492
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
CID 114231434
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine
CID 63814936
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
N-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114064938
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
CID 63805118
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
N-ethyl-3-methyl-N-propan-2-yl-4-(propylaminomethyl)aniline
CID 62134332
N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine
CID 63806980
N-[[4-(azocan-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62134161
N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 63552365

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine (CID 63805372) is N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine is CCCNCc1ccc(SC(C)(C)C)cc1C.
What is the InChIKey of N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is KEOHQISHXOVIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-6-9-16-11-13-7-8-14(10-12(13)2)17-15(3,4)5/h7-8,10,16H,6,9,11H2,1-5H3.
What are the key properties of N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine?
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 251.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 63805372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).