2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine

C11H18N2O2S — CID 116933127

IUPAC2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
SMILESCC(CN)C(N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H18N2O2S/c1-8(7-12)11(13)9-3-5-10(6-4-9)16(2,14)15/h3-6,8,11H,7,12-13H2,1-2H3
InChIKeyPCGJNMRDECKSJK-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.68
Rot. Bonds4

About 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine

2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine (PubChem CID 116933127) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
PubChem CID116933127
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
SMILESCC(CN)C(N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H18N2O2S/c1-8(7-12)11(13)9-3-5-10(6-4-9)16(2,14)15/h3-6,8,11H,7,12-13H2,1-2H3
InChIKeyPCGJNMRDECKSJK-UHFFFAOYSA-N
XLogP0.68
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
1-(4-ethylphenyl)-2-methylpropane-1,3-diamine
CID 116933036
(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine
CID 166062873
(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171312805
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
(1S,2R)-1-amino-1-(4-methylsulfonylphenyl)-3-phenylpropan-2-ol
CID 171266575

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine?
The IUPAC name of 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine (CID 116933127) is 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine?
The canonical SMILES for 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine is CC(CN)C(N)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine?
The InChIKey is PCGJNMRDECKSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(7-12)11(13)9-3-5-10(6-4-9)16(2,14)15/h3-6,8,11H,7,12-13H2,1-2H3.
What are the key properties of 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine?
2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine has a molecular weight of 242.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine is sourced from PubChem (CID 116933127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).