(3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol

C12H22N2O — CID 89017359

IUPAC(3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol
SMILESC=C/C(C)=C\C(=C(/N)CCC)C(C)(N)O
InChIInChI=1S/C12H22N2O/c1-5-7-11(13)10(12(4,14)15)8-9(3)6-2/h6,8,15H,2,5,7,13-14H2,1,3-4H3/b9-8-,11-10+
InChIKeyNKQUOARLYVOLNS-QNRZBPGKSA-N
MW210.32 g/mol
LogP1.80
Rot. Bonds5

About (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol

(3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol (PubChem CID 89017359) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol.

Molecular Properties

Compound Name(3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol
PubChem CID89017359
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol
SMILESC=C/C(C)=C\C(=C(/N)CCC)C(C)(N)O
InChIInChI=1S/C12H22N2O/c1-5-7-11(13)10(12(4,14)15)8-9(3)6-2/h6,8,15H,2,5,7,13-14H2,1,3-4H3/b9-8-,11-10+
InChIKeyNKQUOARLYVOLNS-QNRZBPGKSA-N
XLogP1.80
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol?
The IUPAC name of (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol (CID 89017359) is (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol.
What is the SMILES notation for (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol?
The canonical SMILES for (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol is C=C/C(C)=C\C(=C(/N)CCC)C(C)(N)O.
What is the InChIKey of (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol?
The InChIKey is NKQUOARLYVOLNS-QNRZBPGKSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-7-11(13)10(12(4,14)15)8-9(3)6-2/h6,8,15H,2,5,7,13-14H2,1,3-4H3/b9-8-,11-10+.
What are the key properties of (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol?
(3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol has a molecular weight of 210.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-2-amino-3-(1-aminobutylidene)-5-methylhepta-4,6-dien-2-ol is sourced from PubChem (CID 89017359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).