(3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol

C9H18N2O2 — CID 87287397

IUPAC(3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol
SMILESC=C(/C=C(\N)C(C)(C)O)NCCO
InChIInChI=1S/C9H18N2O2/c1-7(11-4-5-12)6-8(10)9(2,3)13/h6,11-13H,1,4-5,10H2,2-3H3/b8-6-
InChIKeyGXGXUMAVVAEYHP-VURMDHGXSA-N
MW186.25 g/mol
LogP-0.30
Rot. Bonds5

About (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol

(3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol (PubChem CID 87287397) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol
PubChem CID87287397
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol
SMILESC=C(/C=C(\N)C(C)(C)O)NCCO
InChIInChI=1S/C9H18N2O2/c1-7(11-4-5-12)6-8(10)9(2,3)13/h6,11-13H,1,4-5,10H2,2-3H3/b8-6-
InChIKeyGXGXUMAVVAEYHP-VURMDHGXSA-N
XLogP-0.30
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol?
The IUPAC name of (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol (CID 87287397) is (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol.
What is the SMILES notation for (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol?
The canonical SMILES for (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol is C=C(/C=C(\N)C(C)(C)O)NCCO.
What is the InChIKey of (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol?
The InChIKey is GXGXUMAVVAEYHP-VURMDHGXSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(11-4-5-12)6-8(10)9(2,3)13/h6,11-13H,1,4-5,10H2,2-3H3/b8-6-.
What are the key properties of (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol?
(3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol has a molecular weight of 186.25 g/mol, XLogP of -0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-amino-5-(2-hydroxyethylamino)-2-methylhexa-3,5-dien-2-ol is sourced from PubChem (CID 87287397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).