(2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine

C14H23NOS — CID 97108128

IUPAC(2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine
SMILESCc1ccccc1C[C@H](C)NC[C@H](C)[S@](C)=O
InChIInChI=1S/C14H23NOS/c1-11-7-5-6-8-14(11)9-12(2)15-10-13(3)17(4)16/h5-8,12-13,15H,9-10H2,1-4H3/t12-,13-,17-/m0/s1
InChIKeyIGTHKOZCYPLBKK-DCGLDWPTSA-N
MW253.41 g/mol
LogP2.28
Rot. Bonds6

About (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine

(2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine (PubChem CID 97108128) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine
PubChem CID97108128
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name(2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine
SMILESCc1ccccc1C[C@H](C)NC[C@H](C)[S@](C)=O
InChIInChI=1S/C14H23NOS/c1-11-7-5-6-8-14(11)9-12(2)15-10-13(3)17(4)16/h5-8,12-13,15H,9-10H2,1-4H3/t12-,13-,17-/m0/s1
InChIKeyIGTHKOZCYPLBKK-DCGLDWPTSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-N-(2-methylsulfinylpropyl)propan-2-amine
CID 114830845
N-ethyl-1-(2-methylphenyl)propan-2-amine
CID 14025646
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122127944
2,2-dimethyl-N-[1-(2-methylphenyl)propan-2-yl]propan-1-amine
CID 61325570
1-(4-chlorophenyl)-N-(2-methylsulfinylpropyl)propan-2-amine
CID 103911457
N-methyl-2-[1-(2-methylphenyl)propan-2-ylamino]acetamide
CID 115706820
(1R)-1-(2-chlorophenyl)-2-[1-(2-methylphenyl)propan-2-ylamino]ethanol
CID 70004278
N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
N-(1,2-diphenylethyl)-2-methylsulfinylpropan-1-amine
CID 115896303
N'-tert-butyl-N-[1-(2-methylphenyl)propan-2-yl]ethane-1,2-diamine
CID 107445356
N-[1-(2-methylphenyl)propan-2-yl]ethanesulfonamide
CID 47372753
2-methyl-N-(2-methylsulfinylpropyl)-1-phenylpropan-1-amine
CID 115898754

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine?
The IUPAC name of (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine (CID 97108128) is (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine?
The canonical SMILES for (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine is Cc1ccccc1C[C@H](C)NC[C@H](C)[S@](C)=O.
What is the InChIKey of (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine?
The InChIKey is IGTHKOZCYPLBKK-DCGLDWPTSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11-7-5-6-8-14(11)9-12(2)15-10-13(3)17(4)16/h5-8,12-13,15H,9-10H2,1-4H3/t12-,13-,17-/m0/s1.
What are the key properties of (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine?
(2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine is sourced from PubChem (CID 97108128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).