N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine

C17H27NOS — CID 104755255

IUPACN-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(C)cc1C)C1CCOC1
InChIInChI=1S/C17H27NOS/c1-4-8-18-16(15-7-9-19-11-15)12-20-17-6-5-13(2)10-14(17)3/h5-6,10,15-16,18H,4,7-9,11-12H2,1-3H3
InChIKeyKKLARMBYNGNYAX-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.80
Rot. Bonds7

About N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine

N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine (PubChem CID 104755255) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
PubChem CID104755255
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(C)cc1C)C1CCOC1
InChIInChI=1S/C17H27NOS/c1-4-8-18-16(15-7-9-19-11-15)12-20-17-6-5-13(2)10-14(17)3/h5-6,10,15-16,18H,4,7-9,11-12H2,1-3H3
InChIKeyKKLARMBYNGNYAX-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755215
N-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 106927754
N-[1-(oxan-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 65331659
N-[2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755832
N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 113449462
N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755266
N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104754220
N-[1-cyclopentyl-2-(4-methylphenyl)sulfanylethyl]propan-1-amine
CID 66066013
N-[2-(4-ethylphenyl)-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 65330199
N-ethyl-1-(oxolan-3-yl)-2-phenylsulfanylethanamine
CID 65143618
4-(2,4-dimethylphenyl)sulfanyl-3-(propylamino)butan-1-ol
CID 64928528
2-(2,4-dimethylphenoxy)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104748373

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine (CID 104755255) is N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine is CCCNC(CSc1ccc(C)cc1C)C1CCOC1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine?
The InChIKey is KKLARMBYNGNYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-4-8-18-16(15-7-9-19-11-15)12-20-17-6-5-13(2)10-14(17)3/h5-6,10,15-16,18H,4,7-9,11-12H2,1-3H3.
What are the key properties of N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine?
N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104755255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).