N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine

C14H22N2S — CID 114055297

IUPACN-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine
SMILESCc1ccc(N(C)C2CCSC2)c(CCN)c1
InChIInChI=1S/C14H22N2S/c1-11-3-4-14(12(9-11)5-7-15)16(2)13-6-8-17-10-13/h3-4,9,13H,5-8,10,15H2,1-2H3
InChIKeyWTJVLIGDECYAOP-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.44
Rot. Bonds4

About N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine

N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine (PubChem CID 114055297) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine
PubChem CID114055297
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine
SMILESCc1ccc(N(C)C2CCSC2)c(CCN)c1
InChIInChI=1S/C14H22N2S/c1-11-3-4-14(12(9-11)5-7-15)16(2)13-6-8-17-10-13/h3-4,9,13H,5-8,10,15H2,1-2H3
InChIKeyWTJVLIGDECYAOP-UHFFFAOYSA-N
XLogP2.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
N-[4-(2-aminoethyl)phenyl]-N-methylthiolan-3-amine
CID 63784257
3-(2-aminoethyl)-N-methyl-N-(thiolan-3-yl)quinolin-2-amine
CID 63784426
N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
CID 43313555
N-[2-(aminomethyl)-4-methylphenyl]-N-methylcycloheptanamine
CID 114016631
[3-methyl-4-[methyl(thiolan-3-yl)amino]phenyl]methanol
CID 62121720
N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
CID 114061750
N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]thiolan-3-amine
CID 43296917
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 43657912
N-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-N-methylthiolan-3-amine
CID 62119974
4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 65343311

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine (CID 114055297) is N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine is Cc1ccc(N(C)C2CCSC2)c(CCN)c1.
What is the InChIKey of N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine?
The InChIKey is WTJVLIGDECYAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-11-3-4-14(12(9-11)5-7-15)16(2)13-6-8-17-10-13/h3-4,9,13H,5-8,10,15H2,1-2H3.
What are the key properties of N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine?
N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine has a molecular weight of 250.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 114055297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).