N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine

C13H18N2 — CID 143551349

IUPACN-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine
SMILESC=NC1=C(/C(C)=C\C)N=CC(C)(C)C=C1
InChIInChI=1S/C13H18N2/c1-6-10(2)12-11(14-5)7-8-13(3,4)9-15-12/h6-9H,5H2,1-4H3/b10-6-
InChIKeyIIYPAYKFLVVMDT-POHAHGRESA-N
MW202.30 g/mol
LogP3.53
Rot. Bonds2

About N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine

N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine (PubChem CID 143551349) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine.

Molecular Properties

Compound NameN-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine
PubChem CID143551349
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine
SMILESC=NC1=C(/C(C)=C\C)N=CC(C)(C)C=C1
InChIInChI=1S/C13H18N2/c1-6-10(2)12-11(14-5)7-8-13(3,4)9-15-12/h6-9H,5H2,1-4H3/b10-6-
InChIKeyIIYPAYKFLVVMDT-POHAHGRESA-N
XLogP3.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine?
The IUPAC name of N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine (CID 143551349) is N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine.
What is the SMILES notation for N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine?
The canonical SMILES for N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine is C=NC1=C(/C(C)=C\C)N=CC(C)(C)C=C1.
What is the InChIKey of N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine?
The InChIKey is IIYPAYKFLVVMDT-POHAHGRESA-N. The full InChI is InChI=1S/C13H18N2/c1-6-10(2)12-11(14-5)7-8-13(3,4)9-15-12/h6-9H,5H2,1-4H3/b10-6-.
What are the key properties of N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine?
N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine has a molecular weight of 202.30 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-but-2-en-2-yl]-6,6-dimethylazepin-3-yl]methanimine is sourced from PubChem (CID 143551349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).