N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine

C11H18N2 — CID 142535058

IUPACN-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine
SMILESCC/C(=N\NC)C1=CCC(C)C=C1
InChIInChI=1S/C11H18N2/c1-4-11(13-12-3)10-7-5-9(2)6-8-10/h5,7-9,12H,4,6H2,1-3H3/b13-11+
InChIKeyBVNUMMYBXGVNNZ-ACCUITESSA-N
MW178.28 g/mol
LogP2.49
Rot. Bonds3

About N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine

N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine (PubChem CID 142535058) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine.

Molecular Properties

Compound NameN-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine
PubChem CID142535058
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine
SMILESCC/C(=N\NC)C1=CCC(C)C=C1
InChIInChI=1S/C11H18N2/c1-4-11(13-12-3)10-7-5-9(2)6-8-10/h5,7-9,12H,4,6H2,1-3H3/b13-11+
InChIKeyBVNUMMYBXGVNNZ-ACCUITESSA-N
XLogP2.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine?
The IUPAC name of N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine (CID 142535058) is N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine.
What is the SMILES notation for N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine?
The canonical SMILES for N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine is CC/C(=N\NC)C1=CCC(C)C=C1.
What is the InChIKey of N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine?
The InChIKey is BVNUMMYBXGVNNZ-ACCUITESSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-11(13-12-3)10-7-5-9(2)6-8-10/h5,7-9,12H,4,6H2,1-3H3/b13-11+.
What are the key properties of N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine?
N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine has a molecular weight of 178.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-methylcyclohexa-1,5-dien-1-yl)propylideneamino]methanamine is sourced from PubChem (CID 142535058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).