1-(2-butan-2-ylsulfanylphenyl)propan-1-amine

C13H21NS — CID 112678521

IUPAC1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
SMILESCCC(C)Sc1ccccc1C(N)CC
InChIInChI=1S/C13H21NS/c1-4-10(3)15-13-9-7-6-8-11(13)12(14)5-2/h6-10,12H,4-5,14H2,1-3H3
InChIKeyMBEKRZZZNWKDIN-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.99
Rot. Bonds5

About 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine

1-(2-butan-2-ylsulfanylphenyl)propan-1-amine (PubChem CID 112678521) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine.

Molecular Properties

Compound Name1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
PubChem CID112678521
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
SMILESCCC(C)Sc1ccccc1C(N)CC
InChIInChI=1S/C13H21NS/c1-4-10(3)15-13-9-7-6-8-11(13)12(14)5-2/h6-10,12H,4-5,14H2,1-3H3
InChIKeyMBEKRZZZNWKDIN-UHFFFAOYSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-butan-2-ylsulfanylphenyl)ethanol
CID 78951829
(1S)-1-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
(2-butan-2-ylsulfanylphenyl)methanamine
CID 43528764
(1S)-1-(2-benzylsulfanylphenyl)propan-1-amine
CID 103959471
2-(1-aminopropyl)benzenethiol
CID 22286714
2-[(1S)-1-aminopropyl]benzenethiol
CID 55292723
1-butan-2-ylsulfanylnaphthalene
CID 46892889
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713
1-(2-fluorophenyl)propan-1-amine
CID 18439474
2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 103959543
1-[2-[2-(diethylamino)ethylsulfanyl]phenyl]propan-1-amine
CID 112678701

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine?
The IUPAC name of 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine (CID 112678521) is 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine.
What is the SMILES notation for 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine?
The canonical SMILES for 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine is CCC(C)Sc1ccccc1C(N)CC.
What is the InChIKey of 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine?
The InChIKey is MBEKRZZZNWKDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-10(3)15-13-9-7-6-8-11(13)12(14)5-2/h6-10,12H,4-5,14H2,1-3H3.
What are the key properties of 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine?
1-(2-butan-2-ylsulfanylphenyl)propan-1-amine has a molecular weight of 223.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylsulfanylphenyl)propan-1-amine is sourced from PubChem (CID 112678521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).