N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane

C13H31NO — CID 177149891

IUPACN-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane
SMILESC.C=C(CC)NCCCCOCC.CC
InChIInChI=1S/C10H21NO.C2H6.CH4/c1-4-10(3)11-8-6-7-9-12-5-2;1-2;/h11H,3-9H2,1-2H3;1-2H3;1H4
InChIKeyZHADPKVKPNDNFL-UHFFFAOYSA-N
MW217.40 g/mol
LogP3.98
Rot. Bonds8

About N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane

N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane (PubChem CID 177149891) has the molecular formula C13H31NO and a molecular weight of 217.40 g/mol. Its IUPAC name is N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane.

Molecular Properties

Compound NameN-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane
PubChem CID177149891
Molecular FormulaC13H31NO
Molecular Weight217.40 g/mol
Exact Mass217.24
IUPAC NameN-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane
SMILESC.C=C(CC)NCCCCOCC.CC
InChIInChI=1S/C10H21NO.C2H6.CH4/c1-4-10(3)11-8-6-7-9-12-5-2;1-2;/h11H,3-9H2,1-2H3;1-2H3;1H4
InChIKeyZHADPKVKPNDNFL-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane?
The IUPAC name of N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane (CID 177149891) is N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane.
What is the SMILES notation for N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane?
The canonical SMILES for N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane is C.C=C(CC)NCCCCOCC.CC.
What is the InChIKey of N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane?
The InChIKey is ZHADPKVKPNDNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO.C2H6.CH4/c1-4-10(3)11-8-6-7-9-12-5-2;1-2;/h11H,3-9H2,1-2H3;1-2H3;1H4.
What are the key properties of N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane?
N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane has a molecular weight of 217.40 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-4-ethoxybutan-1-amine;ethane;methane is sourced from PubChem (CID 177149891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).