(2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine

C18H24N2OS — CID 97031493

IUPAC(2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine
SMILESC[C@H](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/t15-,22+/m1/s1
InChIKeyPKOSIAQRQBUHRN-QRQCRPRQSA-N
MW316.47 g/mol
LogP3.04
Rot. Bonds7

About (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine

(2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine (PubChem CID 97031493) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine
PubChem CID97031493
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name(2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine
SMILESC[C@H](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/t15-,22+/m1/s1
InChIKeyPKOSIAQRQBUHRN-QRQCRPRQSA-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 (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine?
The IUPAC name of (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine (CID 97031493) is (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine.
What is the SMILES notation for (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine?
The canonical SMILES for (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine is C[C@H](CN(C)c1ccccc1)NCc1ccc([S@](C)=O)cc1.
What is the InChIKey of (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine?
The InChIKey is PKOSIAQRQBUHRN-QRQCRPRQSA-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/t15-,22+/m1/s1.
What are the key properties of (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine?
(2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]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 (2R)-1-N-methyl-2-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-1-N-phenylpropane-1,2-diamine is sourced from PubChem (CID 97031493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).