(3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine

C12H23NO — CID 135181449

IUPAC(3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine
SMILESC=C/C=C(\NC(C)COC)C(C)(C)C
InChIInChI=1S/C12H23NO/c1-7-8-11(12(3,4)5)13-10(2)9-14-6/h7-8,10,13H,1,9H2,2-6H3/b11-8-
InChIKeyWEMDRULCYACIEU-FLIBITNWSA-N
MW197.32 g/mol
LogP2.73
Rot. Bonds5

About (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine

(3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine (PubChem CID 135181449) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine
PubChem CID135181449
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine
SMILESC=C/C=C(\NC(C)COC)C(C)(C)C
InChIInChI=1S/C12H23NO/c1-7-8-11(12(3,4)5)13-10(2)9-14-6/h7-8,10,13H,1,9H2,2-6H3/b11-8-
InChIKeyWEMDRULCYACIEU-FLIBITNWSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine?
The IUPAC name of (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine (CID 135181449) is (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine.
What is the SMILES notation for (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine?
The canonical SMILES for (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine is C=C/C=C(\NC(C)COC)C(C)(C)C.
What is the InChIKey of (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine?
The InChIKey is WEMDRULCYACIEU-FLIBITNWSA-N. The full InChI is InChI=1S/C12H23NO/c1-7-8-11(12(3,4)5)13-10(2)9-14-6/h7-8,10,13H,1,9H2,2-6H3/b11-8-.
What are the key properties of (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine?
(3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine has a molecular weight of 197.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine is sourced from PubChem (CID 135181449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).