3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol

C40H66N2O — CID 159671994

IUPAC3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol
SMILESCC.CCO.NCCCc1cccc(C#CC2CCCCCC2)c1.NCCCc1cccc(CCC2CCCCCC2)c1
InChIInChI=1S/C18H29N.C18H25N.C2H6O.C2H6/c2*19-14-6-11-17-9-5-10-18(15-17)13-12-16-7-3-1-2-4-8-16;1-2-3;1-2/h5,9-10,15-16H,1-4,6-8,11-14,19H2;5,9-10,15-16H,1-4,6-8,11,14,19H2;3H,2H2,1H3;1-2H3
InChIKeyMUCPDPMOKCWIFK-UHFFFAOYSA-N
MW590.98 g/mol
LogP9.41
Rot. Bonds9

About 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol

3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol (PubChem CID 159671994) has the molecular formula C40H66N2O and a molecular weight of 590.98 g/mol. Its IUPAC name is 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol.

Molecular Properties

Compound Name3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol
PubChem CID159671994
Molecular FormulaC40H66N2O
Molecular Weight590.98 g/mol
Exact Mass590.52
IUPAC Name3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol
SMILESCC.CCO.NCCCc1cccc(C#CC2CCCCCC2)c1.NCCCc1cccc(CCC2CCCCCC2)c1
InChIInChI=1S/C18H29N.C18H25N.C2H6O.C2H6/c2*19-14-6-11-17-9-5-10-18(15-17)13-12-16-7-3-1-2-4-8-16;1-2-3;1-2/h5,9-10,15-16H,1-4,6-8,11-14,19H2;5,9-10,15-16H,1-4,6-8,11,14,19H2;3H,2H2,1H3;1-2H3
InChIKeyMUCPDPMOKCWIFK-UHFFFAOYSA-N
XLogP9.41
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbanide;bis(cyclopentane);4-(2-cyclopentylethyl)benzene-1,2-diamine;4-(2-cyclopentylethynyl)benzene-1,2-diamine;bis(iron(2+));methane
CID 162270439
[3-(2-cyclopropylethynyl)phenyl]methanamine
CID 122242647
1-(5-cyclohexylpentyl)-3-ethylbenzene
CID 91406519
5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol
CID 25166543
carbanide;bis(cyclopentane);6-(2-cyclopentylethyl)-2,3-dimethylquinoxaline;6-(2-cyclopentylethynyl)-2,3-dimethylquinoxaline;bis(iron(2+));methane
CID 162270272
1-(2-cyclohexylethyl)-3-(2-methylpropyl)benzene
CID 154060470
3-(2-cyclohexylethynyl)benzoic acid
CID 140982933
3-[3-(3-aminopropyl)phenyl]propan-1-ol
CID 42610454
2-[4-(2-cyclohexylethyl)phenyl]ethanamine
CID 15036641
2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide
CID 59572049
2-phenylethylcyclooctane
CID 54073487
2-phenylethynylcyclooctane
CID 71426639

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol?
The IUPAC name of 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol (CID 159671994) is 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol.
What is the SMILES notation for 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol?
The canonical SMILES for 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol is CC.CCO.NCCCc1cccc(C#CC2CCCCCC2)c1.NCCCc1cccc(CCC2CCCCCC2)c1.
What is the InChIKey of 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol?
The InChIKey is MUCPDPMOKCWIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N.C18H25N.C2H6O.C2H6/c2*19-14-6-11-17-9-5-10-18(15-17)13-12-16-7-3-1-2-4-8-16;1-2-3;1-2/h5,9-10,15-16H,1-4,6-8,11-14,19H2;5,9-10,15-16H,1-4,6-8,11,14,19H2;3H,2H2,1H3;1-2H3.
What are the key properties of 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol?
3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol has a molecular weight of 590.98 g/mol, XLogP of 9.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cycloheptylethyl)phenyl]propan-1-amine;3-[3-(2-cycloheptylethynyl)phenyl]propan-1-amine;ethane;ethanol is sourced from PubChem (CID 159671994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).