(1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine

C9H17N3 — CID 90453860

IUPAC(1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine
SMILESC=CC(N)/C(C)=C(\N=C)NCC
InChIInChI=1S/C9H17N3/c1-5-8(10)7(3)9(11-4)12-6-2/h5,8,12H,1,4,6,10H2,2-3H3/b9-7+
InChIKeyGHEZAVZJPQQRKZ-VQHVLOKHSA-N
MW167.26 g/mol
LogP1.04
Rot. Bonds5

About (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine

(1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine (PubChem CID 90453860) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine
PubChem CID90453860
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name(1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine
SMILESC=CC(N)/C(C)=C(\N=C)NCC
InChIInChI=1S/C9H17N3/c1-5-8(10)7(3)9(11-4)12-6-2/h5,8,12H,1,4,6,10H2,2-3H3/b9-7+
InChIKeyGHEZAVZJPQQRKZ-VQHVLOKHSA-N
XLogP1.04
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine?
The IUPAC name of (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine (CID 90453860) is (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine.
What is the SMILES notation for (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine?
The canonical SMILES for (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine is C=CC(N)/C(C)=C(\N=C)NCC.
What is the InChIKey of (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine?
The InChIKey is GHEZAVZJPQQRKZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-8(10)7(3)9(11-4)12-6-2/h5,8,12H,1,4,6,10H2,2-3H3/b9-7+.
What are the key properties of (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine?
(1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine has a molecular weight of 167.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N-ethyl-2-methyl-1-(methylideneamino)penta-1,4-diene-1,3-diamine is sourced from PubChem (CID 90453860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).