2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

C21H29NOS — CID 3042897

IUPAC2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
SMILESCC(Cc1ccccc1)NC(C)C(O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C21H29NOS/c1-15(2)24-20-12-10-19(11-13-20)21(23)17(4)22-16(3)14-18-8-6-5-7-9-18/h5-13,15-17,21-23H,14H2,1-4H3
InChIKeyBPFVUFSYVZMJLU-UHFFFAOYSA-N
MW343.54 g/mol
LogP4.83
Rot. Bonds8

About 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol (PubChem CID 3042897) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
PubChem CID3042897
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
SMILESCC(Cc1ccccc1)NC(C)C(O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C21H29NOS/c1-15(2)24-20-12-10-19(11-13-20)21(23)17(4)22-16(3)14-18-8-6-5-7-9-18/h5-13,15-17,21-23H,14H2,1-4H3
InChIKeyBPFVUFSYVZMJLU-UHFFFAOYSA-N
XLogP4.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The IUPAC name of 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol (CID 3042897) is 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The canonical SMILES for 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol is CC(Cc1ccccc1)NC(C)C(O)c1ccc(SC(C)C)cc1.
What is the InChIKey of 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The InChIKey is BPFVUFSYVZMJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOS/c1-15(2)24-20-12-10-19(11-13-20)21(23)17(4)22-16(3)14-18-8-6-5-7-9-18/h5-13,15-17,21-23H,14H2,1-4H3.
What are the key properties of 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol has a molecular weight of 343.54 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 3042897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).