(3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine

C13H26N2O — CID 135181463

IUPAC(3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine
SMILESC=C/C=C(\NC(C)COC)C(C)(C)N(C)C
InChIInChI=1S/C13H26N2O/c1-8-9-12(13(3,4)15(5)6)14-11(2)10-16-7/h8-9,11,14H,1,10H2,2-7H3/b12-9-
InChIKeyZJNBYCSLDYZLMK-XFXZXTDPSA-N
MW226.36 g/mol
LogP2.02
Rot. Bonds7

About (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine

(3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine (PubChem CID 135181463) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine.

Molecular Properties

Compound Name(3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine
PubChem CID135181463
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine
SMILESC=C/C=C(\NC(C)COC)C(C)(C)N(C)C
InChIInChI=1S/C13H26N2O/c1-8-9-12(13(3,4)15(5)6)14-11(2)10-16-7/h8-9,11,14H,1,10H2,2-7H3/b12-9-
InChIKeyZJNBYCSLDYZLMK-XFXZXTDPSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine?
The IUPAC name of (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine (CID 135181463) is (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine.
What is the SMILES notation for (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine?
The canonical SMILES for (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine is C=C/C=C(\NC(C)COC)C(C)(C)N(C)C.
What is the InChIKey of (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine?
The InChIKey is ZJNBYCSLDYZLMK-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H26N2O/c1-8-9-12(13(3,4)15(5)6)14-11(2)10-16-7/h8-9,11,14H,1,10H2,2-7H3/b12-9-.
What are the key properties of (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine?
(3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine has a molecular weight of 226.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine is sourced from PubChem (CID 135181463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).