N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine

C17H25NS — CID 61068047

IUPACN-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine
SMILESCc1ccc(SCCNC(C2CC2)C2CC2)cc1C
InChIInChI=1S/C17H25NS/c1-12-3-8-16(11-13(12)2)19-10-9-18-17(14-4-5-14)15-6-7-15/h3,8,11,14-15,17-18H,4-7,9-10H2,1-2H3
InChIKeyYWYOKBIAMFVXAC-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.17
Rot. Bonds7

About N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine

N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine (PubChem CID 61068047) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine
PubChem CID61068047
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine
SMILESCc1ccc(SCCNC(C2CC2)C2CC2)cc1C
InChIInChI=1S/C17H25NS/c1-12-3-8-16(11-13(12)2)19-10-9-18-17(14-4-5-14)15-6-7-15/h3,8,11,14-15,17-18H,4-7,9-10H2,1-2H3
InChIKeyYWYOKBIAMFVXAC-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.17
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-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine
CID 63100221
N-(dicyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 62580330
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
CID 64805977
N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine
CID 55092477
1-cyclohexyl-2-(3,4-dimethylphenyl)sulfanylethanamine
CID 104755358
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide
CID 51968728
1,2-dimethyl-4-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]benzene
CID 142858731
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 60694983
N-(dicyclopropylmethyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 55225940

Frequently Asked Questions

What is the IUPAC name of N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine?
The IUPAC name of N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine (CID 61068047) is N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine.
What is the SMILES notation for N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine?
The canonical SMILES for N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine is Cc1ccc(SCCNC(C2CC2)C2CC2)cc1C.
What is the InChIKey of N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine?
The InChIKey is YWYOKBIAMFVXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-12-3-8-16(11-13(12)2)19-10-9-18-17(14-4-5-14)15-6-7-15/h3,8,11,14-15,17-18H,4-7,9-10H2,1-2H3.
What are the key properties of N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine?
N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine has a molecular weight of 275.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine is sourced from PubChem (CID 61068047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).