N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide

C9H16N2 — CID 135243192

IUPACN'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide
SMILESC=CC(=C)/N=C/N(C)C(C)C
InChIInChI=1S/C9H16N2/c1-6-9(4)10-7-11(5)8(2)3/h6-8H,1,4H2,2-3,5H3/b10-7+
InChIKeyREDJHBFOOBXLQA-JXMROGBWSA-N
MW152.24 g/mol
LogP2.05
Rot. Bonds4

About N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide

N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide (PubChem CID 135243192) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide.

Molecular Properties

Compound NameN'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide
PubChem CID135243192
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC NameN'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide
SMILESC=CC(=C)/N=C/N(C)C(C)C
InChIInChI=1S/C9H16N2/c1-6-9(4)10-7-11(5)8(2)3/h6-8H,1,4H2,2-3,5H3/b10-7+
InChIKeyREDJHBFOOBXLQA-JXMROGBWSA-N
XLogP2.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide (CID 135243192) is N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide is C=CC(=C)/N=C/N(C)C(C)C.
What is the InChIKey of N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is REDJHBFOOBXLQA-JXMROGBWSA-N. The full InChI is InChI=1S/C9H16N2/c1-6-9(4)10-7-11(5)8(2)3/h6-8H,1,4H2,2-3,5H3/b10-7+.
What are the key properties of N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide?
N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 152.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-buta-1,3-dien-2-yl-N-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 135243192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).