N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine

C12H23NO — CID 129150398

IUPACN-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine
SMILESC=C(C)C(=C)OCCN(CC)CCC
InChIInChI=1S/C12H23NO/c1-6-8-13(7-2)9-10-14-12(5)11(3)4/h3,5-10H2,1-2,4H3
InChIKeyURHPWRLBTQSGPH-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.82
Rot. Bonds8

About N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine

N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine (PubChem CID 129150398) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine
PubChem CID129150398
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine
SMILESC=C(C)C(=C)OCCN(CC)CCC
InChIInChI=1S/C12H23NO/c1-6-8-13(7-2)9-10-14-12(5)11(3)4/h3,5-10H2,1-2,4H3
InChIKeyURHPWRLBTQSGPH-UHFFFAOYSA-N
XLogP2.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine 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

N,N-dimethyl-2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine
CID 58330363
2-buta-1,3-dien-2-yloxy-N,N-diethylethanamine
CID 60138438
Diethyl-methyl-[2-(2-methylprop-2-enoxy)ethyl]azanium
CID 87264679
Ethyl-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium
CID 87264784
Trimethyl-[2-(2-methylprop-2-enoxy)propyl]azanium chloride
CID 87436820
Trimethyl-[2-(2-methylprop-2-enoxy)propyl]azanium
CID 87436821
2-(2-Methylprop-2-enoxy)ethyl-tripropylazanium chloride
CID 87437549
Triethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium
CID 87437920
Triethyl-[2-(2-methylprop-2-enoxy)butyl]azanium chloride
CID 87438028
Dimethyl-[2-(2-methylprop-2-enoxy)ethyl]-propylazanium
CID 87614619
N,N,N',N'-tetramethyl-2-(3-methylbuta-1,3-dien-2-yloxy)propane-1,3-diamine
CID 88867284
N,N-diethyl-2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine
CID 89594190

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine?
The IUPAC name of N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine (CID 129150398) is N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine.
What is the SMILES notation for N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine?
The canonical SMILES for N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine is C=C(C)C(=C)OCCN(CC)CCC.
What is the InChIKey of N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine?
The InChIKey is URHPWRLBTQSGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-6-8-13(7-2)9-10-14-12(5)11(3)4/h3,5-10H2,1-2,4H3.
What are the key properties of N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine?
N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]propan-1-amine is sourced from PubChem (CID 129150398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).