3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane

C19H29N — CID 151473242

IUPAC3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane
SMILESCC1(C)CCN(CC=Cc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C19H29N/c1-18(2)12-14-20(16-19(3,4)15-18)13-8-11-17-9-6-5-7-10-17/h5-11H,12-16H2,1-4H3
InChIKeyPKXPXIBWYNQCHG-UHFFFAOYSA-N
MW271.45 g/mol
LogP4.85
Rot. Bonds3

About 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane

3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane (PubChem CID 151473242) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane
PubChem CID151473242
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane
SMILESCC1(C)CCN(CC=Cc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C19H29N/c1-18(2)12-14-20(16-19(3,4)15-18)13-8-11-17-9-6-5-7-10-17/h5-11H,12-16H2,1-4H3
InChIKeyPKXPXIBWYNQCHG-UHFFFAOYSA-N
XLogP4.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 76951361
2-[(E)-3-phenylprop-2-enyl]-2-azaspiro[3.3]heptane
CID 130375967
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
3-ethyl-1-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 76986276
(4R,5S)-7-[(E)-3-phenylprop-2-enyl]-7-azaspiro[4.5]decan-4-ol
CID 165422452
3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
CID 122046172
1-(2-chloroethyl)-4-(3-phenylprop-2-enyl)piperazine
CID 54353609
1-(3-phenylprop-2-enyl)imidazolidine
CID 161124295
2-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
CID 4021995
[(3R)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 97143432
(2R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
CID 95322641

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane?
The IUPAC name of 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane (CID 151473242) is 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane.
What is the SMILES notation for 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane?
The canonical SMILES for 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane is CC1(C)CCN(CC=Cc2ccccc2)CC(C)(C)C1.
What is the InChIKey of 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane?
The InChIKey is PKXPXIBWYNQCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N/c1-18(2)12-14-20(16-19(3,4)15-18)13-8-11-17-9-6-5-7-10-17/h5-11H,12-16H2,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane?
3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane has a molecular weight of 271.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane is sourced from PubChem (CID 151473242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).