N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine

C13H22N2S — CID 66568276

IUPACN'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCSc1ccc(CN(CCN)C(C)C)cc1
InChIInChI=1S/C13H22N2S/c1-11(2)15(9-8-14)10-12-4-6-13(16-3)7-5-12/h4-7,11H,8-10,14H2,1-3H3
InChIKeyCNIBAITVNGXRTL-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.58
Rot. Bonds6

About N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine

N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 66568276) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID66568276
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCSc1ccc(CN(CCN)C(C)C)cc1
InChIInChI=1S/C13H22N2S/c1-11(2)15(9-8-14)10-12-4-6-13(16-3)7-5-12/h4-7,11H,8-10,14H2,1-3H3
InChIKeyCNIBAITVNGXRTL-UHFFFAOYSA-N
XLogP2.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine (CID 66568276) is N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine is CSc1ccc(CN(CCN)C(C)C)cc1.
What is the InChIKey of N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is CNIBAITVNGXRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-11(2)15(9-8-14)10-12-4-6-13(16-3)7-5-12/h4-7,11H,8-10,14H2,1-3H3.
What are the key properties of N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 238.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 66568276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).