N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine

C14H29NO2 — CID 88906811

IUPACN-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine
SMILESCCCOCCCCNC/C=C/COC(C)C
InChIInChI=1S/C14H29NO2/c1-4-11-16-12-7-5-9-15-10-6-8-13-17-14(2)3/h6,8,14-15H,4-5,7,9-13H2,1-3H3/b8-6+
InChIKeyDJQPPPYHWYPAGM-SOFGYWHQSA-N
MW243.39 g/mol
LogP2.76
Rot. Bonds12

About N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine

N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine (PubChem CID 88906811) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine
PubChem CID88906811
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC NameN-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine
SMILESCCCOCCCCNC/C=C/COC(C)C
InChIInChI=1S/C14H29NO2/c1-4-11-16-12-7-5-9-15-10-6-8-13-17-14(2)3/h6,8,14-15H,4-5,7,9-13H2,1-3H3/b8-6+
InChIKeyDJQPPPYHWYPAGM-SOFGYWHQSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine?
The IUPAC name of N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine (CID 88906811) is N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine.
What is the SMILES notation for N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine?
The canonical SMILES for N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine is CCCOCCCCNC/C=C/COC(C)C.
What is the InChIKey of N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine?
The InChIKey is DJQPPPYHWYPAGM-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H29NO2/c1-4-11-16-12-7-5-9-15-10-6-8-13-17-14(2)3/h6,8,14-15H,4-5,7,9-13H2,1-3H3/b8-6+.
What are the key properties of N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine?
N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine has a molecular weight of 243.39 g/mol, XLogP of 2.76, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-propan-2-yloxybut-2-enyl]-4-propoxybutan-1-amine is sourced from PubChem (CID 88906811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).