N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide

C9H14N2 — CID 166901437

IUPACN-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide
SMILESC/N=C/NCC1=CC=CCC1
InChIInChI=1S/C9H14N2/c1-10-8-11-7-9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3,(H,10,11)
InChIKeyUQHSSKWNBXIMAC-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.51
Rot. Bonds3

About N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide

N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide (PubChem CID 166901437) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide
PubChem CID166901437
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC NameN-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide
SMILESC/N=C/NCC1=CC=CCC1
InChIInChI=1S/C9H14N2/c1-10-8-11-7-9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3,(H,10,11)
InChIKeyUQHSSKWNBXIMAC-UHFFFAOYSA-N
XLogP1.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide?
The IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide (CID 166901437) is N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide.
What is the SMILES notation for N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide?
The canonical SMILES for N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide is C/N=C/NCC1=CC=CCC1.
What is the InChIKey of N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide?
The InChIKey is UQHSSKWNBXIMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-10-8-11-7-9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3,(H,10,11).
What are the key properties of N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide?
N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide has a molecular weight of 150.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methylmethanimidamide is sourced from PubChem (CID 166901437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).