3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine

C13H20N2OS — CID 79950466

IUPAC3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine
SMILESCOc1cccc(NC2(CN)CSC(C)C2)c1
InChIInChI=1S/C13H20N2OS/c1-10-7-13(8-14,9-17-10)15-11-4-3-5-12(6-11)16-2/h3-6,10,15H,7-9,14H2,1-2H3
InChIKeyOLAGZPTUOKRKFQ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.33
Rot. Bonds4

About 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine

3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine (PubChem CID 79950466) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine
PubChem CID79950466
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine
SMILESCOc1cccc(NC2(CN)CSC(C)C2)c1
InChIInChI=1S/C13H20N2OS/c1-10-7-13(8-14,9-17-10)15-11-4-3-5-12(6-11)16-2/h3-6,10,15H,7-9,14H2,1-2H3
InChIKeyOLAGZPTUOKRKFQ-UHFFFAOYSA-N
XLogP2.33
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-3-methoxyaniline
CID 65377332
4-(aminomethyl)-N-(3-methoxyphenyl)-1-propylpiperidin-4-amine
CID 65377742
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-3-methoxyaniline
CID 106663198
4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine
CID 65378995
N-[1-(aminomethyl)-2,2-dimethylcyclohexyl]-3-methoxyaniline
CID 79846865
3-(aminomethyl)-5-methyl-N-(1-phenylethyl)thiolan-3-amine
CID 79950710
[1-ethyl-4-(3-methoxyanilino)piperidin-4-yl]methanol
CID 61048674
1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
N-[1-(aminomethyl)-3-methylcyclopentyl]-3-chloroaniline
CID 65385077
[1-(3-methoxyanilino)-3-(2-methylpropyl)cyclohexyl]methanol
CID 107430208
3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid
CID 114285232
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744281

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine (CID 79950466) is 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine is COc1cccc(NC2(CN)CSC(C)C2)c1.
What is the InChIKey of 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine?
The InChIKey is OLAGZPTUOKRKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-7-13(8-14,9-17-10)15-11-4-3-5-12(6-11)16-2/h3-6,10,15H,7-9,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine?
3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine has a molecular weight of 252.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79950466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).