(3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane

C13H23N — CID 164736264

IUPAC(3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane
SMILESC=CC(=C)N1CCCC[C@H](C(C)C)C1
InChIInChI=1S/C13H23N/c1-5-12(4)14-9-7-6-8-13(10-14)11(2)3/h5,11,13H,1,4,6-10H2,2-3H3/t13-/m0/s1
InChIKeyHEHDJGXVTDUHDZ-ZDUSSCGKSA-N
MW193.33 g/mol
LogP3.44
Rot. Bonds3

About (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane

(3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane (PubChem CID 164736264) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane.

Molecular Properties

Compound Name(3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane
PubChem CID164736264
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name(3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane
SMILESC=CC(=C)N1CCCC[C@H](C(C)C)C1
InChIInChI=1S/C13H23N/c1-5-12(4)14-9-7-6-8-13(10-14)11(2)3/h5,11,13H,1,4,6-10H2,2-3H3/t13-/m0/s1
InChIKeyHEHDJGXVTDUHDZ-ZDUSSCGKSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbut-1-en-2-yl)-3-propan-2-ylpiperidine
CID 159243068
1-buta-1,3-dien-2-yl-3-methylpiperidine
CID 145201276
2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one
CID 156676279
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
ethane;1-(3-propan-2-ylpiperidin-1-yl)propan-1-one
CID 144584534
1-buta-1,3-dien-2-yl-3-pentylpiperidine
CID 135219142
1-(3-chloroprop-1-en-2-yl)-3-propan-2-ylpyrrolidine
CID 169182489
4-buta-1,3-dien-2-yl-1,2-dimethylpiperazine
CID 139337863
2-piperidin-2-yl-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone
CID 113417562
1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 90251705
3-methoxy-1-[(3S)-3-propan-2-ylpiperidin-1-yl]propan-1-one
CID 58395437
1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one
CID 146367286

Frequently Asked Questions

What is the IUPAC name of (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane?
The IUPAC name of (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane (CID 164736264) is (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane.
What is the SMILES notation for (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane?
The canonical SMILES for (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane is C=CC(=C)N1CCCC[C@H](C(C)C)C1.
What is the InChIKey of (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane?
The InChIKey is HEHDJGXVTDUHDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23N/c1-5-12(4)14-9-7-6-8-13(10-14)11(2)3/h5,11,13H,1,4,6-10H2,2-3H3/t13-/m0/s1.
What are the key properties of (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane?
(3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane has a molecular weight of 193.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-buta-1,3-dien-2-yl-3-propan-2-ylazepane is sourced from PubChem (CID 164736264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).