3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene

C24H33NO — CID 170752367

IUPAC3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene
SMILESC=CC.CC1CCCC(c2cccc(O)c2)CN1CCc1ccccc1
InChIInChI=1S/C21H27NO.C3H6/c1-17-7-5-11-20(19-10-6-12-21(23)15-19)16-22(17)14-13-18-8-3-2-4-9-18;1-3-2/h2-4,6,8-10,12,15,17,20,23H,5,7,11,13-14,16H2,1H3;3H,1H2,2H3
InChIKeySDHFXIXZOFQWFW-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.79
Rot. Bonds4

About 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene

3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene (PubChem CID 170752367) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene.

Molecular Properties

Compound Name3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene
PubChem CID170752367
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene
SMILESC=CC.CC1CCCC(c2cccc(O)c2)CN1CCc1ccccc1
InChIInChI=1S/C21H27NO.C3H6/c1-17-7-5-11-20(19-10-6-12-21(23)15-19)16-22(17)14-13-18-8-3-2-4-9-18;1-3-2/h2-4,6,8-10,12,15,17,20,23H,5,7,11,13-14,16H2,1H3;3H,1H2,2H3
InChIKeySDHFXIXZOFQWFW-UHFFFAOYSA-N
XLogP5.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-methylpiperidin-1-yl)propyl]phenol
CID 82187955
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
3-[(3S)-1-butylpiperidin-3-yl]phenol
CID 12937975
6-methyl-1-(3-phenylpropyl)piperidin-3-amine
CID 61238461
3-cyclohexylphenol
CID 16036
3-[(1R,5R)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
CID 170906272
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
CID 71396949
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
(3S)-3-(3-methoxyphenyl)-1-(3-phenylpropyl)piperidine
CID 54564163
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773
(2S,5R)-2,5-dimethyl-1-(2-phenylethyl)piperidin-4-one
CID 7374779
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850

Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene?
The IUPAC name of 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene (CID 170752367) is 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene.
What is the SMILES notation for 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene?
The canonical SMILES for 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene is C=CC.CC1CCCC(c2cccc(O)c2)CN1CCc1ccccc1.
What is the InChIKey of 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene?
The InChIKey is SDHFXIXZOFQWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C3H6/c1-17-7-5-11-20(19-10-6-12-21(23)15-19)16-22(17)14-13-18-8-3-2-4-9-18;1-3-2/h2-4,6,8-10,12,15,17,20,23H,5,7,11,13-14,16H2,1H3;3H,1H2,2H3.
What are the key properties of 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene?
3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene has a molecular weight of 351.53 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-1-(2-phenylethyl)azepan-3-yl]phenol;prop-1-ene is sourced from PubChem (CID 170752367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).