(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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Related Compounds

1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine
CID 21252349
Methanidyl-(1-methoxypropan-2-yl)-prop-2-enylazanium
CID 155624816
N-[2-(ethylaminomethoxy)ethyl]-N'-prop-2-enylmethanediamine
CID 175777961
(E)-N-[(2S)-1-methoxypropan-2-yl]but-2-en-1-amine
CID 55298679
1-ethoxy-N-prop-2-enylpropan-2-amine
CID 62142013
N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine
CID 77110359
N'-butan-2-yl-N'-(2-methoxyethyl)but-2-ene-1,4-diamine
CID 77110540
N'-(2-methoxyethyl)-N'-(1-methoxypropan-2-yl)but-2-ene-1,4-diamine
CID 77110588
N'-ethyl-N'-(1-methoxypropan-2-yl)but-2-ene-1,4-diamine
CID 77110688
(E)-N'-(2-methoxyethyl)-N'-propan-2-ylbut-2-ene-1,4-diamine
CID 82951387
1-(2-Methoxyethyl)-3-propan-2-yl-1-prop-2-enylurea
CID 103338601
(E)-N-(1-ethoxypropan-2-yl)but-2-en-1-amine
CID 107898893

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).