2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine

C13H21NOS — CID 81201119

IUPAC2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine
SMILESCC(CN)CS(=O)CCCc1ccccc1
InChIInChI=1S/C13H21NOS/c1-12(10-14)11-16(15)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3
InChIKeyMSOOHBOSAXWZEA-UHFFFAOYSA-N
MW239.38 g/mol
LogP1.96
Rot. Bonds7

About 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine

2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine (PubChem CID 81201119) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine
PubChem CID81201119
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine
SMILESCC(CN)CS(=O)CCCc1ccccc1
InChIInChI=1S/C13H21NOS/c1-12(10-14)11-16(15)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3
InChIKeyMSOOHBOSAXWZEA-UHFFFAOYSA-N
XLogP1.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-phenylethylsulfinyl)propan-2-amine
CID 81188268
4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089
4-(3-amino-2-methylpropyl)sulfinylbutanenitrile
CID 81201564
1-methyl-2-(3-phenylpropylsulfinylmethyl)benzene
CID 91641452
2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine
CID 114335103
1-(3-phenylmethoxypropylsulfinyl)propan-2-amine
CID 130588791
3-(3-phenylpropylsulfinyl)butanoic acid
CID 66114813
2-methyl-3-phenylpropan-1-amine
CID 12672558
6-amino-5-methyl-1-phenylhexan-3-one
CID 116596581
ethane;2-methyl-3-phenylpropan-1-amine
CID 90796605
2-[(R)-4-phenylbutylsulfinyl]acetic acid
CID 124595116
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine?
The IUPAC name of 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine (CID 81201119) is 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine.
What is the SMILES notation for 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine?
The canonical SMILES for 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine is CC(CN)CS(=O)CCCc1ccccc1.
What is the InChIKey of 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine?
The InChIKey is MSOOHBOSAXWZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-12(10-14)11-16(15)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3.
What are the key properties of 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine?
2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine is sourced from PubChem (CID 81201119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).