(3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine

C12H20N2O — CID 134239756

IUPAC(3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine
SMILESC#CCNC(C)/C(=C\C=C(/C)OC)NC
InChIInChI=1S/C12H20N2O/c1-6-9-14-11(3)12(13-4)8-7-10(2)15-5/h1,7-8,11,13-14H,9H2,2-5H3/b10-7+,12-8+
InChIKeyBHTDTXNAUPQOPX-SMTGYRLFSA-N
MW208.30 g/mol
LogP1.25
Rot. Bonds6

About (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine

(3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine (PubChem CID 134239756) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine.

Molecular Properties

Compound Name(3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine
PubChem CID134239756
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name(3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine
SMILESC#CCNC(C)/C(=C\C=C(/C)OC)NC
InChIInChI=1S/C12H20N2O/c1-6-9-14-11(3)12(13-4)8-7-10(2)15-5/h1,7-8,11,13-14H,9H2,2-5H3/b10-7+,12-8+
InChIKeyBHTDTXNAUPQOPX-SMTGYRLFSA-N
XLogP1.25
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine?
The IUPAC name of (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine (CID 134239756) is (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine.
What is the SMILES notation for (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine?
The canonical SMILES for (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine is C#CCNC(C)/C(=C\C=C(/C)OC)NC.
What is the InChIKey of (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine?
The InChIKey is BHTDTXNAUPQOPX-SMTGYRLFSA-N. The full InChI is InChI=1S/C12H20N2O/c1-6-9-14-11(3)12(13-4)8-7-10(2)15-5/h1,7-8,11,13-14H,9H2,2-5H3/b10-7+,12-8+.
What are the key properties of (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine?
(3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine has a molecular weight of 208.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine is sourced from PubChem (CID 134239756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).