(4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine

C23H33NOS — CID 39308675

IUPAC(4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)C[C@H](NCC[C@](C)(Cc2ccccc2)Cc2cccs2)CCO1
InChIInChI=1S/C23H33NOS/c1-22(2)17-20(11-14-25-22)24-13-12-23(3,18-21-10-7-15-26-21)16-19-8-5-4-6-9-19/h4-10,15,20,24H,11-14,16-18H2,1-3H3/t20-,23-/m1/s1
InChIKeyTYKICFSRGFZJSE-NFBKMPQASA-N
MW371.59 g/mol
LogP5.48
Rot. Bonds8

About (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine

(4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine (PubChem CID 39308675) has the molecular formula C23H33NOS and a molecular weight of 371.59 g/mol. Its IUPAC name is (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound Name(4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine
PubChem CID39308675
Molecular FormulaC23H33NOS
Molecular Weight371.59 g/mol
Exact Mass371.23
IUPAC Name(4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)C[C@H](NCC[C@](C)(Cc2ccccc2)Cc2cccs2)CCO1
InChIInChI=1S/C23H33NOS/c1-22(2)17-20(11-14-25-22)24-13-12-23(3,18-21-10-7-15-26-21)16-19-8-5-4-6-9-19/h4-10,15,20,24H,11-14,16-18H2,1-3H3/t20-,23-/m1/s1
InChIKeyTYKICFSRGFZJSE-NFBKMPQASA-N
XLogP5.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine (CID 39308675) is (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine is CC1(C)C[C@H](NCC[C@](C)(Cc2ccccc2)Cc2cccs2)CCO1.
What is the InChIKey of (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine?
The InChIKey is TYKICFSRGFZJSE-NFBKMPQASA-N. The full InChI is InChI=1S/C23H33NOS/c1-22(2)17-20(11-14-25-22)24-13-12-23(3,18-21-10-7-15-26-21)16-19-8-5-4-6-9-19/h4-10,15,20,24H,11-14,16-18H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine?
(4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine has a molecular weight of 371.59 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(3S)-3-benzyl-3-methyl-4-thiophen-2-ylbutyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 39308675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).