N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide

C9H17N3 — CID 90454013

IUPACN-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide
SMILESC/C=C\C(N/C=N/C)=C(/C)CN
InChIInChI=1S/C9H17N3/c1-4-5-9(8(2)6-10)12-7-11-3/h4-5,7H,6,10H2,1-3H3,(H,11,12)/b5-4-,9-8-
InChIKeyJEOLSMAUIUNQEZ-WPAMCMATSA-N
MW167.26 g/mol
LogP1.04
Rot. Bonds4

About N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide

N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide (PubChem CID 90454013) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide
PubChem CID90454013
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC NameN-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide
SMILESC/C=C\C(N/C=N/C)=C(/C)CN
InChIInChI=1S/C9H17N3/c1-4-5-9(8(2)6-10)12-7-11-3/h4-5,7H,6,10H2,1-3H3,(H,11,12)/b5-4-,9-8-
InChIKeyJEOLSMAUIUNQEZ-WPAMCMATSA-N
XLogP1.04
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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 ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide (CID 90454013) is N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide is C/C=C\C(N/C=N/C)=C(/C)CN.
What is the InChIKey of N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide?
The InChIKey is JEOLSMAUIUNQEZ-WPAMCMATSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-5-9(8(2)6-10)12-7-11-3/h4-5,7H,6,10H2,1-3H3,(H,11,12)/b5-4-,9-8-.
What are the key properties of N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide?
N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide has a molecular weight of 167.26 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 90454013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).