N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol

C19H33NO3 — CID 123552470

IUPACN,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol
SMILESC=CCO.CCN(CC)CC.CCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12O2.C6H15N.C3H6O/c1-3-12-10(11)9-6-4-8(2)5-7-9;1-4-7(5-2)6-3;1-2-3-4/h4-7H,3H2,1-2H3;4-6H2,1-3H3;2,4H,1,3H2
InChIKeyASZYVORLPHEHDZ-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.68
Rot. Bonds6

About N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol

N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol (PubChem CID 123552470) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol.

Molecular Properties

Compound NameN,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol
PubChem CID123552470
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC NameN,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol
SMILESC=CCO.CCN(CC)CC.CCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12O2.C6H15N.C3H6O/c1-3-12-10(11)9-6-4-8(2)5-7-9;1-4-7(5-2)6-3;1-2-3-4/h4-7H,3H2,1-2H3;4-6H2,1-3H3;2,4H,1,3H2
InChIKeyASZYVORLPHEHDZ-UHFFFAOYSA-N
XLogP3.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol 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

ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
pent-4-enyl 4-methylbenzoate
CID 176964104
but-3-enyl 4-methylbenzoate
CID 13040417
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol?
The IUPAC name of N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol (CID 123552470) is N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol.
What is the SMILES notation for N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol?
The canonical SMILES for N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol is C=CCO.CCN(CC)CC.CCOC(=O)c1ccc(C)cc1.
What is the InChIKey of N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol?
The InChIKey is ASZYVORLPHEHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C6H15N.C3H6O/c1-3-12-10(11)9-6-4-8(2)5-7-9;1-4-7(5-2)6-3;1-2-3-4/h4-7H,3H2,1-2H3;4-6H2,1-3H3;2,4H,1,3H2.
What are the key properties of N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol?
N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol has a molecular weight of 323.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol is sourced from PubChem (CID 123552470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).