N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine

C16H24N2S — CID 55038774

IUPACN-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine
SMILESCc1cc(N(C)C2CCSC2)ccc1CNC1CC1
InChIInChI=1S/C16H24N2S/c1-12-9-15(18(2)16-7-8-19-11-16)6-3-13(12)10-17-14-4-5-14/h3,6,9,14,16-17H,4-5,7-8,10-11H2,1-2H3
InChIKeyMIFKROBEBSMNIU-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.19
Rot. Bonds5

About N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine

N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine (PubChem CID 55038774) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine
PubChem CID55038774
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine
SMILESCc1cc(N(C)C2CCSC2)ccc1CNC1CC1
InChIInChI=1S/C16H24N2S/c1-12-9-15(18(2)16-7-8-19-11-16)6-3-13(12)10-17-14-4-5-14/h3,6,9,14,16-17H,4-5,7-8,10-11H2,1-2H3
InChIKeyMIFKROBEBSMNIU-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-N-methylthiolan-3-amine
CID 62119974
4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethylaniline
CID 62136200
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(2-methylpropyl)aniline
CID 62134168
5-[(cyclopropylamino)methyl]-N,4-dimethyl-N-(thiolan-3-yl)pyrimidin-2-amine
CID 83186208
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(3-methylbutyl)aniline
CID 62135574
N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 81277874
4-[(cyclopropylamino)methyl]-N-(1-methoxypropan-2-yl)-N,3-dimethylaniline
CID 62135055
N-cyclopropyl-4-[(cyclopropylamino)methyl]-3-methyl-N-(3-methylbutyl)aniline
CID 78944932
N-cyclopropyl-2-[4-[(cyclopropylamino)methyl]-N,3-dimethylanilino]acetamide
CID 62129290
2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190010
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79310746
N-butyl-4-[(cyclopropylamino)methyl]-N-ethyl-3-methylaniline
CID 55039009

Frequently Asked Questions

What is the IUPAC name of N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine (CID 55038774) is N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine is Cc1cc(N(C)C2CCSC2)ccc1CNC1CC1.
What is the InChIKey of N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine?
The InChIKey is MIFKROBEBSMNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-9-15(18(2)16-7-8-19-11-16)6-3-13(12)10-17-14-4-5-14/h3,6,9,14,16-17H,4-5,7-8,10-11H2,1-2H3.
What are the key properties of N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine?
N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine has a molecular weight of 276.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 55038774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).