1-(2-phenylbutyl)cycloheptene

C17H24 — CID 143290808

IUPAC1-(2-phenylbutyl)cycloheptene
SMILESCCC(CC1=CCCCCC1)c1ccccc1
InChIInChI=1S/C17H24/c1-2-16(17-12-8-5-9-13-17)14-15-10-6-3-4-7-11-15/h5,8-10,12-13,16H,2-4,6-7,11,14H2,1H3
InChIKeyBKQLKOWZBDKWRM-UHFFFAOYSA-N
MW228.38 g/mol
LogP5.46
Rot. Bonds4

About 1-(2-phenylbutyl)cycloheptene

1-(2-phenylbutyl)cycloheptene (PubChem CID 143290808) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(2-phenylbutyl)cycloheptene.

Molecular Properties

Compound Name1-(2-phenylbutyl)cycloheptene
PubChem CID143290808
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name1-(2-phenylbutyl)cycloheptene
SMILESCCC(CC1=CCCCCC1)c1ccccc1
InChIInChI=1S/C17H24/c1-2-16(17-12-8-5-9-13-17)14-15-10-6-3-4-7-11-15/h5,8-10,12-13,16H,2-4,6-7,11,14H2,1H3
InChIKeyBKQLKOWZBDKWRM-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.38
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopenten-1-yl)-1-phenylethanamine
CID 131037986
(1S)-N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine
CID 29052043
N-[2-(cyclopenten-1-yl)ethyl]-1-phenylpropan-1-amine
CID 103843122
N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine;hydrobromide
CID 167864484
2-(cyclohexen-1-yl)-N-ethyl-1-(3-propan-2-yloxyphenyl)ethanamine
CID 116661791
N-(cyclohepten-1-ylmethyl)propan-2-amine
CID 106653004
2-(cyclohexen-1-yl)-1-(3-propan-2-yloxyphenyl)ethanol
CID 116660264
3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
ethane;1-(2-methylpentyl)cyclohexene
CID 144539810
3-(cyclohexen-1-yl)-1-phenylpropan-1-amine
CID 173292845
azane;pentan-3-ylbenzene
CID 19774895
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylbutyl)cycloheptene?
The IUPAC name of 1-(2-phenylbutyl)cycloheptene (CID 143290808) is 1-(2-phenylbutyl)cycloheptene.
What is the SMILES notation for 1-(2-phenylbutyl)cycloheptene?
The canonical SMILES for 1-(2-phenylbutyl)cycloheptene is CCC(CC1=CCCCCC1)c1ccccc1.
What is the InChIKey of 1-(2-phenylbutyl)cycloheptene?
The InChIKey is BKQLKOWZBDKWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-2-16(17-12-8-5-9-13-17)14-15-10-6-3-4-7-11-15/h5,8-10,12-13,16H,2-4,6-7,11,14H2,1H3.
What are the key properties of 1-(2-phenylbutyl)cycloheptene?
1-(2-phenylbutyl)cycloheptene has a molecular weight of 228.38 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylbutyl)cycloheptene is sourced from PubChem (CID 143290808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).