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

C14H27NO — CID 129150397

IUPACN-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine
SMILESC=C(C)C(=C)OCCN(CCCC)C(C)C
InChIInChI=1S/C14H27NO/c1-7-8-9-15(13(4)5)10-11-16-14(6)12(2)3/h13H,2,6-11H2,1,3-5H3
InChIKeyQAWKSAHSXMNUND-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.60
Rot. Bonds9

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

N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine (PubChem CID 129150397) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine
PubChem CID129150397
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC NameN-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine
SMILESC=C(C)C(=C)OCCN(CCCC)C(C)C
InChIInChI=1S/C14H27NO/c1-7-8-9-15(13(4)5)10-11-16-14(6)12(2)3/h13H,2,6-11H2,1,3-5H3
InChIKeyQAWKSAHSXMNUND-UHFFFAOYSA-N
XLogP3.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.60
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-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine (CID 129150397) is N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine is C=C(C)C(=C)OCCN(CCCC)C(C)C.
What is the InChIKey of N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine?
The InChIKey is QAWKSAHSXMNUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-7-8-9-15(13(4)5)10-11-16-14(6)12(2)3/h13H,2,6-11H2,1,3-5H3.
What are the key properties of N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine?
N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine has a molecular weight of 225.38 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 129150397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).