(2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine

C16H23N — CID 142606189

IUPAC(2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine
SMILESC=C(C1CCC1)[C@@H](N)Cc1c(C)cccc1C
InChIInChI=1S/C16H23N/c1-11-6-4-7-12(2)15(11)10-16(17)13(3)14-8-5-9-14/h4,6-7,14,16H,3,5,8-10,17H2,1-2H3/t16-/m0/s1
InChIKeyRCPVNDBQVGZKMM-INIZCTEOSA-N
MW229.37 g/mol
LogP3.53
Rot. Bonds4

About (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine

(2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine (PubChem CID 142606189) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine.

Molecular Properties

Compound Name(2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine
PubChem CID142606189
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine
SMILESC=C(C1CCC1)[C@@H](N)Cc1c(C)cccc1C
InChIInChI=1S/C16H23N/c1-11-6-4-7-12(2)15(11)10-16(17)13(3)14-8-5-9-14/h4,6-7,14,16H,3,5,8-10,17H2,1-2H3/t16-/m0/s1
InChIKeyRCPVNDBQVGZKMM-INIZCTEOSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine?
The IUPAC name of (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine (CID 142606189) is (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine.
What is the SMILES notation for (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine?
The canonical SMILES for (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine is C=C(C1CCC1)[C@@H](N)Cc1c(C)cccc1C.
What is the InChIKey of (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine?
The InChIKey is RCPVNDBQVGZKMM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N/c1-11-6-4-7-12(2)15(11)10-16(17)13(3)14-8-5-9-14/h4,6-7,14,16H,3,5,8-10,17H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine?
(2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine has a molecular weight of 229.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclobutyl-1-(2,6-dimethylphenyl)but-3-en-2-amine is sourced from PubChem (CID 142606189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).