N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline

C16H16N2O — CID 89268271

IUPACN-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline
SMILESC=C1C=CC=C1/C=N/N(CC1CO1)c1ccccc1
InChIInChI=1S/C16H16N2O/c1-13-6-5-7-14(13)10-17-18(11-16-12-19-16)15-8-3-2-4-9-15/h2-10,16H,1,11-12H2/b17-10+
InChIKeyBWYGDYTUZBSPNU-LICLKQGHSA-N
MW252.32 g/mol
LogP2.93
Rot. Bonds5

About N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline

N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline (PubChem CID 89268271) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline
PubChem CID89268271
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC NameN-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline
SMILESC=C1C=CC=C1/C=N/N(CC1CO1)c1ccccc1
InChIInChI=1S/C16H16N2O/c1-13-6-5-7-14(13)10-17-18(11-16-12-19-16)15-8-3-2-4-9-15/h2-10,16H,1,11-12H2/b17-10+
InChIKeyBWYGDYTUZBSPNU-LICLKQGHSA-N
XLogP2.93
TPSA28.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline?
The IUPAC name of N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline (CID 89268271) is N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline?
The canonical SMILES for N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline is C=C1C=CC=C1/C=N/N(CC1CO1)c1ccccc1.
What is the InChIKey of N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline?
The InChIKey is BWYGDYTUZBSPNU-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N2O/c1-13-6-5-7-14(13)10-17-18(11-16-12-19-16)15-8-3-2-4-9-15/h2-10,16H,1,11-12H2/b17-10+.
What are the key properties of N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline?
N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline has a molecular weight of 252.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylidenecyclopenta-1,3-dien-1-yl)methylideneamino]-N-(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 89268271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).