N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine

C14H22N2S — CID 62561502

IUPACN'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine
SMILESCc1ccccc1NCCN(C)C1CCSC1
InChIInChI=1S/C14H22N2S/c1-12-5-3-4-6-14(12)15-8-9-16(2)13-7-10-17-11-13/h3-6,13,15H,7-11H2,1-2H3
InChIKeyPBNPXWTTYYTLCF-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.84
Rot. Bonds5

About N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine

N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine (PubChem CID 62561502) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine
PubChem CID62561502
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine
SMILESCc1ccccc1NCCN(C)C1CCSC1
InChIInChI=1S/C14H22N2S/c1-12-5-3-4-6-14(12)15-8-9-16(2)13-7-10-17-11-13/h3-6,13,15H,7-11H2,1-2H3
InChIKeyPBNPXWTTYYTLCF-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine (CID 62561502) is N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine is Cc1ccccc1NCCN(C)C1CCSC1.
What is the InChIKey of N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine?
The InChIKey is PBNPXWTTYYTLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-12-5-3-4-6-14(12)15-8-9-16(2)13-7-10-17-11-13/h3-6,13,15H,7-11H2,1-2H3.
What are the key properties of N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine?
N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine has a molecular weight of 250.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methylphenyl)-N'-(thiolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 62561502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).