N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide

C10H19N3 — CID 118489711

IUPACN-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide
SMILESC=C/C=C/N=C/N(C)CCC(C)N
InChIInChI=1S/C10H19N3/c1-4-5-7-12-9-13(3)8-6-10(2)11/h4-5,7,9-10H,1,6,8,11H2,2-3H3/b7-5+,12-9+
InChIKeyBRILRSVADHERMD-SWCFZJNMSA-N
MW181.28 g/mol
LogP1.38
Rot. Bonds6

About N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide

N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide (PubChem CID 118489711) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide
PubChem CID118489711
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC NameN-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide
SMILESC=C/C=C/N=C/N(C)CCC(C)N
InChIInChI=1S/C10H19N3/c1-4-5-7-12-9-13(3)8-6-10(2)11/h4-5,7,9-10H,1,6,8,11H2,2-3H3/b7-5+,12-9+
InChIKeyBRILRSVADHERMD-SWCFZJNMSA-N
XLogP1.38
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide?
The IUPAC name of N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide (CID 118489711) is N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide.
What is the SMILES notation for N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide?
The canonical SMILES for N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide is C=C/C=C/N=C/N(C)CCC(C)N.
What is the InChIKey of N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide?
The InChIKey is BRILRSVADHERMD-SWCFZJNMSA-N. The full InChI is InChI=1S/C10H19N3/c1-4-5-7-12-9-13(3)8-6-10(2)11/h4-5,7,9-10H,1,6,8,11H2,2-3H3/b7-5+,12-9+.
What are the key properties of N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide?
N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide has a molecular weight of 181.28 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-N'-[(1E)-buta-1,3-dienyl]-N-methylmethanimidamide is sourced from PubChem (CID 118489711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).