1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine

C18H24N2OS — CID 86778766

IUPAC1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine
SMILESCC(CN(C)c1ccccc1)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C18H24N2OS/c1-15(14-20(2)17-7-5-4-6-8-17)19-13-16-9-11-18(12-10-16)22(3)21/h4-12,15,19H,13-14H2,1-3H3
InChIKeyPKOSIAQRQBUHRN-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.04
Rot. Bonds7

About 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine

1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine (PubChem CID 86778766) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine
PubChem CID86778766
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine
SMILESCC(CN(C)c1ccccc1)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C18H24N2OS/c1-15(14-20(2)17-7-5-4-6-8-17)19-13-16-9-11-18(12-10-16)22(3)21/h4-12,15,19H,13-14H2,1-3H3
InChIKeyPKOSIAQRQBUHRN-UHFFFAOYSA-N
XLogP3.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine (CID 86778766) is 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine is CC(CN(C)c1ccccc1)NCc1ccc(S(C)=O)cc1.
What is the InChIKey of 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine?
The InChIKey is PKOSIAQRQBUHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-15(14-20(2)17-7-5-4-6-8-17)19-13-16-9-11-18(12-10-16)22(3)21/h4-12,15,19H,13-14H2,1-3H3.
What are the key properties of 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine?
1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine has a molecular weight of 316.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine is sourced from PubChem (CID 86778766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).