N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine

C16H25NOS — CID 80528835

IUPACN-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine
SMILESCC(C)Oc1ccccc1CNCC1(C)CCCS1
InChIInChI=1S/C16H25NOS/c1-13(2)18-15-8-5-4-7-14(15)11-17-12-16(3)9-6-10-19-16/h4-5,7-8,13,17H,6,9-12H2,1-3H3
InChIKeyKTURBHPPNWLLGJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.85
Rot. Bonds6

About N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine

N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine (PubChem CID 80528835) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine
PubChem CID80528835
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine
SMILESCC(C)Oc1ccccc1CNCC1(C)CCCS1
InChIInChI=1S/C16H25NOS/c1-13(2)18-15-8-5-4-7-14(15)11-17-12-16(3)9-6-10-19-16/h4-5,7-8,13,17H,6,9-12H2,1-3H3
InChIKeyKTURBHPPNWLLGJ-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528627
N-[(1-methoxycyclobutyl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine
CID 103991718
2-[1-[[(2-propan-2-yloxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750185
N-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yloxypyridin-2-amine
CID 113371002
1-(2,5-dimethoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80527898
1-(1-benzofuran-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80723834
1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 112652185
3-methyl-1-[[(2-propan-2-yloxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 63933298
1-(5-ethylthiophen-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528559
(2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51675528
1-(5-methoxythiophen-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 115702799
3-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 115733033

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine (CID 80528835) is N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine is CC(C)Oc1ccccc1CNCC1(C)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine?
The InChIKey is KTURBHPPNWLLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13(2)18-15-8-5-4-7-14(15)11-17-12-16(3)9-6-10-19-16/h4-5,7-8,13,17H,6,9-12H2,1-3H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine?
N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine has a molecular weight of 279.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine is sourced from PubChem (CID 80528835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).