N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine

C9H17N3 — CID 122522672

IUPACN-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine
SMILESC=C/C(CNC)=N\C=C\CNC
InChIInChI=1S/C9H17N3/c1-4-9(8-11-3)12-7-5-6-10-2/h4-5,7,10-11H,1,6,8H2,2-3H3/b7-5+,12-9+
InChIKeyRTRHGCYRWGRHBW-SWCFZJNMSA-N
MW167.26 g/mol
LogP0.57
Rot. Bonds6

About N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine

N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine (PubChem CID 122522672) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine
PubChem CID122522672
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC NameN-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine
SMILESC=C/C(CNC)=N\C=C\CNC
InChIInChI=1S/C9H17N3/c1-4-9(8-11-3)12-7-5-6-10-2/h4-5,7,10-11H,1,6,8H2,2-3H3/b7-5+,12-9+
InChIKeyRTRHGCYRWGRHBW-SWCFZJNMSA-N
XLogP0.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
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-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine?
The IUPAC name of N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine (CID 122522672) is N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine.
What is the SMILES notation for N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine?
The canonical SMILES for N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine is C=C/C(CNC)=N\C=C\CNC.
What is the InChIKey of N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine?
The InChIKey is RTRHGCYRWGRHBW-SWCFZJNMSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-9(8-11-3)12-7-5-6-10-2/h4-5,7,10-11H,1,6,8H2,2-3H3/b7-5+,12-9+.
What are the key properties of N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine?
N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine has a molecular weight of 167.26 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(E)-3-(methylamino)prop-1-enyl]iminobut-3-en-1-amine is sourced from PubChem (CID 122522672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).