N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine

C17H27NOS — CID 79948000

IUPACN-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccc(C)cc1C(C)NC1CSCCC1(C)C
InChIInChI=1S/C17H27NOS/c1-12-6-7-15(19-5)14(10-12)13(2)18-16-11-20-9-8-17(16,3)4/h6-7,10,13,16,18H,8-9,11H2,1-5H3
InChIKeyYPFBPTYPFMEXDL-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.19
Rot. Bonds4

About N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine

N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine (PubChem CID 79948000) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
PubChem CID79948000
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccc(C)cc1C(C)NC1CSCCC1(C)C
InChIInChI=1S/C17H27NOS/c1-12-6-7-15(19-5)14(10-12)13(2)18-16-11-20-9-8-17(16,3)4/h6-7,10,13,16,18H,8-9,11H2,1-5H3
InChIKeyYPFBPTYPFMEXDL-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-methoxy-5-methylphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79955712
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 79907759
1-N-[1-(2-methoxy-5-methylphenyl)ethyl]cyclobutane-1,3-diamine
CID 80559992
1-(2-methoxy-5-methylphenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902912
1-(2-methoxy-5-methylphenyl)-N-[(1-methylcyclobutyl)methyl]ethanamine
CID 103903195
N-[1-(2-methoxy-5-methylphenyl)ethyl]pyrrolidin-3-amine
CID 79724448
N-(dicyclopropylmethyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43204161
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2,5-dimethylcyclohexan-1-amine
CID 64760413
1-cyclopropyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]piperidin-4-amine
CID 43747073
N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine
CID 79954810
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1,5-dimethylpyrrolidin-3-amine
CID 81301037
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine (CID 79948000) is N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine is COc1ccc(C)cc1C(C)NC1CSCCC1(C)C.
What is the InChIKey of N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine?
The InChIKey is YPFBPTYPFMEXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-12-6-7-15(19-5)14(10-12)13(2)18-16-11-20-9-8-17(16,3)4/h6-7,10,13,16,18H,8-9,11H2,1-5H3.
What are the key properties of N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine?
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine has a molecular weight of 293.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79948000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).