(E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine

C9H20N2O — CID 90453891

IUPAC(E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine
SMILESC/C=C/C(NC)N[C@H](C)COC
InChIInChI=1S/C9H20N2O/c1-5-6-9(10-3)11-8(2)7-12-4/h5-6,8-11H,7H2,1-4H3/b6-5+/t8-,9?/m1/s1
InChIKeyAINAEQFDAPKQDP-SPJCODMASA-N
MW172.27 g/mol
LogP0.73
Rot. Bonds6

About (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine

(E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine (PubChem CID 90453891) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine
PubChem CID90453891
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name(E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine
SMILESC/C=C/C(NC)N[C@H](C)COC
InChIInChI=1S/C9H20N2O/c1-5-6-9(10-3)11-8(2)7-12-4/h5-6,8-11H,7H2,1-4H3/b6-5+/t8-,9?/m1/s1
InChIKeyAINAEQFDAPKQDP-SPJCODMASA-N
XLogP0.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine (CID 90453891) is (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine is C/C=C/C(NC)N[C@H](C)COC.
What is the InChIKey of (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine?
The InChIKey is AINAEQFDAPKQDP-SPJCODMASA-N. The full InChI is InChI=1S/C9H20N2O/c1-5-6-9(10-3)11-8(2)7-12-4/h5-6,8-11H,7H2,1-4H3/b6-5+/t8-,9?/m1/s1.
What are the key properties of (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine?
(E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine has a molecular weight of 172.27 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(2R)-1-methoxypropan-2-yl]-1-N-methylbut-2-ene-1,1-diamine is sourced from PubChem (CID 90453891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).