N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide

C9H17N3 — CID 123888400

IUPACN'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide
SMILES[H]/N=C/C/N=C/NCCCC(=C)C
InChIInChI=1S/C9H17N3/c1-9(2)4-3-6-11-8-12-7-5-10/h5,8,10H,1,3-4,6-7H2,2H3,(H,11,12)/b10-5+
InChIKeyKDMXFGIHYZRHIP-BJMVGYQFSA-N
MW167.26 g/mol
LogP1.61
Rot. Bonds7

About N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide

N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide (PubChem CID 123888400) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide.

Molecular Properties

Compound NameN'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide
PubChem CID123888400
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC NameN'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide
SMILES[H]/N=C/C/N=C/NCCCC(=C)C
InChIInChI=1S/C9H17N3/c1-9(2)4-3-6-11-8-12-7-5-10/h5,8,10H,1,3-4,6-7H2,2H3,(H,11,12)/b10-5+
InChIKeyKDMXFGIHYZRHIP-BJMVGYQFSA-N
XLogP1.61
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dimethyl-3-methylidenepentanimidamide
CID 139540855
1,2-Dimethyl-3-(4-methylpent-4-enyl)guanidine;molecular hydrogen
CID 142877495
N'-methyl-N-[2-methyl-5-(methylamino)pent-1-en-3-ylidene]methanimidamide
CID 145386339
N'-methyl-N-(6-methylhept-6-enyl)pentanimidamide
CID 141880038
1,2-Dimethyl-3-(4-methylpent-4-enyl)guanidine
CID 142877496

Frequently Asked Questions

What is the IUPAC name of N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide?
The IUPAC name of N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide (CID 123888400) is N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide.
What is the SMILES notation for N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide?
The canonical SMILES for N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide is [H]/N=C/C/N=C/NCCCC(=C)C.
What is the InChIKey of N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide?
The InChIKey is KDMXFGIHYZRHIP-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H17N3/c1-9(2)4-3-6-11-8-12-7-5-10/h5,8,10H,1,3-4,6-7H2,2H3,(H,11,12)/b10-5+.
What are the key properties of N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide?
N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide has a molecular weight of 167.26 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-iminoethyl)-N-(4-methylpent-4-enyl)methanimidamide is sourced from PubChem (CID 123888400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).