N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine

C13H20N2S — CID 65350362

IUPACN-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine
SMILESCN(CCc1cccc(N)c1)C1CCSC1
InChIInChI=1S/C13H20N2S/c1-15(13-6-8-16-10-13)7-5-11-3-2-4-12(14)9-11/h2-4,9,13H,5-8,10,14H2,1H3
InChIKeyWCGAEHCBJWZQQG-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.25
Rot. Bonds4

About N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine

N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine (PubChem CID 65350362) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine
PubChem CID65350362
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine
SMILESCN(CCc1cccc(N)c1)C1CCSC1
InChIInChI=1S/C13H20N2S/c1-15(13-6-8-16-10-13)7-5-11-3-2-4-12(14)9-11/h2-4,9,13H,5-8,10,14H2,1H3
InChIKeyWCGAEHCBJWZQQG-UHFFFAOYSA-N
XLogP2.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-(dimethylamino)ethyl]aniline
CID 28720801
3-[2-[methyl-(2-methylcyclohexyl)amino]ethyl]aniline
CID 65347606
3-[3-[methyl-(4-methylcyclohexyl)amino]propyl]aniline
CID 115341883
4-[2-[methyl(thiolan-3-yl)amino]ethyl]-1,3-thiazol-2-amine
CID 65482703
N-[[4-(aminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 43296812
3-[2-[cyclopropylmethyl(ethyl)amino]ethyl]aniline
CID 65348006
3-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethyl]aniline
CID 65347613
N-[3-(2-aminophenoxy)propyl]-N-methylthiolan-3-amine
CID 43296257
1-(3-fluorophenyl)-N'-methyl-N'-(thiolan-3-yl)propane-1,3-diamine
CID 55099061
N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]-N-methylthiolan-3-amine
CID 62420931
N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine
CID 62421119
N'-methyl-N'-(thiolan-3-yl)butane-1,4-diamine
CID 43296813

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine (CID 65350362) is N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine is CN(CCc1cccc(N)c1)C1CCSC1.
What is the InChIKey of N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine?
The InChIKey is WCGAEHCBJWZQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-15(13-6-8-16-10-13)7-5-11-3-2-4-12(14)9-11/h2-4,9,13H,5-8,10,14H2,1H3.
What are the key properties of N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine?
N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine has a molecular weight of 236.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 65350362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).