N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen

C11H22N2 — CID 170578504

IUPACN-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen
SMILES[H]/N=C/CNCC1(/C(C)=C/C)CCC1.[H][H]
InChIInChI=1S/C11H20N2.H2/c1-3-10(2)11(5-4-6-11)9-13-8-7-12;/h3,7,12-13H,4-6,8-9H2,1-2H3;1H/b10-3+,12-7+;
InChIKeyOHGAVQIRTILTRV-QAGWZVANSA-N
MW182.31 g/mol
LogP2.61
Rot. Bonds5

About N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen

N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen (PubChem CID 170578504) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen.

Molecular Properties

Compound NameN-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen
PubChem CID170578504
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC NameN-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen
SMILES[H]/N=C/CNCC1(/C(C)=C/C)CCC1.[H][H]
InChIInChI=1S/C11H20N2.H2/c1-3-10(2)11(5-4-6-11)9-13-8-7-12;/h3,7,12-13H,4-6,8-9H2,1-2H3;1H/b10-3+,12-7+;
InChIKeyOHGAVQIRTILTRV-QAGWZVANSA-N
XLogP2.61
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-N,7-dimethyl-10-methyliminodec-4-en-1-amine
CID 123606269
7-hex-1-enyl-7-methyl-2,5,6,8,9,10-hexahydro-1H-1,4-diazecine
CID 123997422
1-[1-[(E)-but-2-en-2-yl]cyclobutyl]-N-methylmethanamine
CID 170579599
N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine
CID 170578505

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen?
The IUPAC name of N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen (CID 170578504) is N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen.
What is the SMILES notation for N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen?
The canonical SMILES for N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen is [H]/N=C/CNCC1(/C(C)=C/C)CCC1.[H][H].
What is the InChIKey of N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen?
The InChIKey is OHGAVQIRTILTRV-QAGWZVANSA-N. The full InChI is InChI=1S/C11H20N2.H2/c1-3-10(2)11(5-4-6-11)9-13-8-7-12;/h3,7,12-13H,4-6,8-9H2,1-2H3;1H/b10-3+,12-7+;.
What are the key properties of N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen?
N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen has a molecular weight of 182.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(E)-but-2-en-2-yl]cyclobutyl]methyl]-2-iminoethanamine;molecular hydrogen is sourced from PubChem (CID 170578504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).