N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate

C22H41NO — CID 142070605

IUPACN-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate
SMILESCCC.CCCN(CC)CCC=CCc1cccc(C(C)C)c1.O
InChIInChI=1S/C19H31N.C3H8.H2O/c1-5-14-20(6-2)15-9-7-8-11-18-12-10-13-19(16-18)17(3)4;1-3-2;/h7-8,10,12-13,16-17H,5-6,9,11,14-15H2,1-4H3;3H2,1-2H3;1H2
InChIKeyNZIFCEWNHSXNQO-UHFFFAOYSA-N
MW335.58 g/mol
LogP5.62
Rot. Bonds9

About N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate

N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate (PubChem CID 142070605) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate.

Molecular Properties

Compound NameN-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate
PubChem CID142070605
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC NameN-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate
SMILESCCC.CCCN(CC)CCC=CCc1cccc(C(C)C)c1.O
InChIInChI=1S/C19H31N.C3H8.H2O/c1-5-14-20(6-2)15-9-7-8-11-18-12-10-13-19(16-18)17(3)4;1-3-2;/h7-8,10,12-13,16-17H,5-6,9,11,14-15H2,1-4H3;3H2,1-2H3;1H2
InChIKeyNZIFCEWNHSXNQO-UHFFFAOYSA-N
XLogP5.62
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Diisopromine
CID 22262
Emepronium
CID 34055
3,3-diphenyl-N-dimethylpropylamine
CID 151221
1,1-Dimethyl-4-phenylpiperidin-1-ium iodide
CID 202330
N,N-dimethyl-4,4-diphenylbutan-1-amine
CID 120445
3-(3,5-Dimethylphenyl)-1-propylpiperidine
CID 10775901
1-[2-(3-Methylphenyl)ethyl]pyrrolidine
CID 44456174
N,N-Dimethyl-2,2-diphenylethylamine
CID 83632
4-Methyl-1-(5-phenyl-pentyl)-piperidine
CID 9992101
Methyl-(5-phenyl-pentyl)-propyl-amine
CID 18790258
N,N-diethyl-3,3-diphenylpropan-1-amine
CID 201147
(5,5-Diphenyl-pentyl)-diethyl-amine
CID 44310879

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate?
The IUPAC name of N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate (CID 142070605) is N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate.
What is the SMILES notation for N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate?
The canonical SMILES for N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate is CCC.CCCN(CC)CCC=CCc1cccc(C(C)C)c1.O.
What is the InChIKey of N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate?
The InChIKey is NZIFCEWNHSXNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N.C3H8.H2O/c1-5-14-20(6-2)15-9-7-8-11-18-12-10-13-19(16-18)17(3)4;1-3-2;/h7-8,10,12-13,16-17H,5-6,9,11,14-15H2,1-4H3;3H2,1-2H3;1H2.
What are the key properties of N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate?
N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate has a molecular weight of 335.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(3-propan-2-ylphenyl)-N-propylpent-3-en-1-amine;propane;hydrate is sourced from PubChem (CID 142070605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).