N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide

C9H17N3O — CID 149404415

IUPACN-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide
SMILESCCC(=O)N(C)CC(=CN)/C=N/C
InChIInChI=1S/C9H17N3O/c1-4-9(13)12(3)7-8(5-10)6-11-2/h5-6H,4,7,10H2,1-3H3/b8-5?,11-6+
InChIKeyNFKMRGAPYMMKMG-YGEWACTLSA-N
MW183.25 g/mol
LogP0.40
Rot. Bonds4

About N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide

N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide (PubChem CID 149404415) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide
PubChem CID149404415
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC NameN-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide
SMILESCCC(=O)N(C)CC(=CN)/C=N/C
InChIInChI=1S/C9H17N3O/c1-4-9(13)12(3)7-8(5-10)6-11-2/h5-6H,4,7,10H2,1-3H3/b8-5?,11-6+
InChIKeyNFKMRGAPYMMKMG-YGEWACTLSA-N
XLogP0.40
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide?
The IUPAC name of N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide (CID 149404415) is N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide.
What is the SMILES notation for N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide?
The canonical SMILES for N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide is CCC(=O)N(C)CC(=CN)/C=N/C.
What is the InChIKey of N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide?
The InChIKey is NFKMRGAPYMMKMG-YGEWACTLSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-9(13)12(3)7-8(5-10)6-11-2/h5-6H,4,7,10H2,1-3H3/b8-5?,11-6+.
What are the key properties of N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide?
N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide has a molecular weight of 183.25 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-N-methylpropanamide is sourced from PubChem (CID 149404415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).