N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide

C12H22N2 — CID 134173837

IUPACN-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide
SMILESC/C=C(C)\C=C/N(/C=N/C)C(C)CC
InChIInChI=1S/C12H22N2/c1-6-11(3)8-9-14(10-13-5)12(4)7-2/h6,8-10,12H,7H2,1-5H3/b9-8-,11-6-,13-10+
InChIKeyYDBPZDSVMUDOKG-PAPQIHSNSA-N
MW194.32 g/mol
LogP3.22
Rot. Bonds5

About N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide

N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide (PubChem CID 134173837) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide
PubChem CID134173837
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide
SMILESC/C=C(C)\C=C/N(/C=N/C)C(C)CC
InChIInChI=1S/C12H22N2/c1-6-11(3)8-9-14(10-13-5)12(4)7-2/h6,8-10,12H,7H2,1-5H3/b9-8-,11-6-,13-10+
InChIKeyYDBPZDSVMUDOKG-PAPQIHSNSA-N
XLogP3.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.22
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-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide?
The IUPAC name of N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide (CID 134173837) is N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide.
What is the SMILES notation for N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide?
The canonical SMILES for N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide is C/C=C(C)\C=C/N(/C=N/C)C(C)CC.
What is the InChIKey of N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide?
The InChIKey is YDBPZDSVMUDOKG-PAPQIHSNSA-N. The full InChI is InChI=1S/C12H22N2/c1-6-11(3)8-9-14(10-13-5)12(4)7-2/h6,8-10,12H,7H2,1-5H3/b9-8-,11-6-,13-10+.
What are the key properties of N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide?
N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide has a molecular weight of 194.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-methyl-N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 134173837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).