3-tert-butylsulfinyl-2-phenylpropan-1-amine

C13H21NOS — CID 81328434

IUPAC3-tert-butylsulfinyl-2-phenylpropan-1-amine
SMILESCC(C)(C)S(=O)CC(CN)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-13(2,3)16(15)10-12(9-14)11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1-3H3
InChIKeyUAOAHWOMJVZORK-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.28
Rot. Bonds4

About 3-tert-butylsulfinyl-2-phenylpropan-1-amine

3-tert-butylsulfinyl-2-phenylpropan-1-amine (PubChem CID 81328434) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-tert-butylsulfinyl-2-phenylpropan-1-amine.

Molecular Properties

Compound Name3-tert-butylsulfinyl-2-phenylpropan-1-amine
PubChem CID81328434
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-tert-butylsulfinyl-2-phenylpropan-1-amine
SMILESCC(C)(C)S(=O)CC(CN)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-13(2,3)16(15)10-12(9-14)11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1-3H3
InChIKeyUAOAHWOMJVZORK-UHFFFAOYSA-N
XLogP2.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butylsulfinyl-1-phenylethanamine
CID 64651527
2-phenylpentan-1-amine
CID 14321247
2-phenylbutane-1,4-diamine
CID 16770348
3-methoxy-2-phenylpropan-1-amine
CID 66968828
4-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]pyridine
CID 159182787
3-(2-ethylphenoxy)-2-phenylpropan-1-amine
CID 112516482
N'-(3-ethylpentan-3-yl)-2-phenylpropane-1,3-diamine
CID 65041354
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
2-phenylpentane-1,5-diamine
CID 22770284
2-phenyl-3-tritiooxypropan-1-amine
CID 162491169
5-ethyl-2-phenylheptan-1-amine
CID 82935011
N',N'-diethyl-2-phenylpropane-1,3-diamine
CID 43532107

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfinyl-2-phenylpropan-1-amine?
The IUPAC name of 3-tert-butylsulfinyl-2-phenylpropan-1-amine (CID 81328434) is 3-tert-butylsulfinyl-2-phenylpropan-1-amine.
What is the SMILES notation for 3-tert-butylsulfinyl-2-phenylpropan-1-amine?
The canonical SMILES for 3-tert-butylsulfinyl-2-phenylpropan-1-amine is CC(C)(C)S(=O)CC(CN)c1ccccc1.
What is the InChIKey of 3-tert-butylsulfinyl-2-phenylpropan-1-amine?
The InChIKey is UAOAHWOMJVZORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,3)16(15)10-12(9-14)11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1-3H3.
What are the key properties of 3-tert-butylsulfinyl-2-phenylpropan-1-amine?
3-tert-butylsulfinyl-2-phenylpropan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfinyl-2-phenylpropan-1-amine is sourced from PubChem (CID 81328434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).