(3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane

C15H21N — CID 142892623

IUPAC(3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane
SMILESC[C@@H]1CNCCC(/C=C\c2ccccc2)C1
InChIInChI=1S/C15H21N/c1-13-11-15(9-10-16-12-13)8-7-14-5-3-2-4-6-14/h2-8,13,15-16H,9-12H2,1H3/b8-7-/t13-,15?/m0/s1
InChIKeyCQUMZXKXAVPQIX-RSRZILLTSA-N
MW215.34 g/mol
LogP3.34
Rot. Bonds2

About (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane

(3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane (PubChem CID 142892623) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane.

Molecular Properties

Compound Name(3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane
PubChem CID142892623
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name(3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane
SMILESC[C@@H]1CNCCC(/C=C\c2ccccc2)C1
InChIInChI=1S/C15H21N/c1-13-11-15(9-10-16-12-13)8-7-14-5-3-2-4-6-14/h2-8,13,15-16H,9-12H2,1H3/b8-7-/t13-,15?/m0/s1
InChIKeyCQUMZXKXAVPQIX-RSRZILLTSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane?
The IUPAC name of (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane (CID 142892623) is (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane.
What is the SMILES notation for (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane?
The canonical SMILES for (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane is C[C@@H]1CNCCC(/C=C\c2ccccc2)C1.
What is the InChIKey of (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane?
The InChIKey is CQUMZXKXAVPQIX-RSRZILLTSA-N. The full InChI is InChI=1S/C15H21N/c1-13-11-15(9-10-16-12-13)8-7-14-5-3-2-4-6-14/h2-8,13,15-16H,9-12H2,1H3/b8-7-/t13-,15?/m0/s1.
What are the key properties of (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane?
(3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane has a molecular weight of 215.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane is sourced from PubChem (CID 142892623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).