N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide

C9H19N3 — CID 118490343

IUPACN-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide
SMILESC/C=C/N=C/N(C)CCC(C)N
InChIInChI=1S/C9H19N3/c1-4-6-11-8-12(3)7-5-9(2)10/h4,6,8-9H,5,7,10H2,1-3H3/b6-4+,11-8+
InChIKeyPPCURCUWMVFNCE-JRRWEWNMSA-N
MW169.27 g/mol
LogP1.22
Rot. Bonds5

About N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide

N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide (PubChem CID 118490343) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide
PubChem CID118490343
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC NameN-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide
SMILESC/C=C/N=C/N(C)CCC(C)N
InChIInChI=1S/C9H19N3/c1-4-6-11-8-12(3)7-5-9(2)10/h4,6,8-9H,5,7,10H2,1-3H3/b6-4+,11-8+
InChIKeyPPCURCUWMVFNCE-JRRWEWNMSA-N
XLogP1.22
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.22
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide?
The IUPAC name of N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide (CID 118490343) is N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide.
What is the SMILES notation for N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide?
The canonical SMILES for N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide is C/C=C/N=C/N(C)CCC(C)N.
What is the InChIKey of N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide?
The InChIKey is PPCURCUWMVFNCE-JRRWEWNMSA-N. The full InChI is InChI=1S/C9H19N3/c1-4-6-11-8-12(3)7-5-9(2)10/h4,6,8-9H,5,7,10H2,1-3H3/b6-4+,11-8+.
What are the key properties of N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide?
N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide has a molecular weight of 169.27 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-N-methyl-N'-[(E)-prop-1-enyl]methanimidamide is sourced from PubChem (CID 118490343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).