1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine

C12H21NO2 — CID 90827985

IUPAC1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine
SMILESCCC(C)C(N)CC(C)=CC1=COCO1
InChIInChI=1S/C12H21NO2/c1-4-10(3)12(13)6-9(2)5-11-7-14-8-15-11/h5,7,10,12H,4,6,8,13H2,1-3H3
InChIKeyVYONLPWNSCRIKO-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.54
Rot. Bonds5

About 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine

1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine (PubChem CID 90827985) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine.

Molecular Properties

Compound Name1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine
PubChem CID90827985
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine
SMILESCCC(C)C(N)CC(C)=CC1=COCO1
InChIInChI=1S/C12H21NO2/c1-4-10(3)12(13)6-9(2)5-11-7-14-8-15-11/h5,7,10,12H,4,6,8,13H2,1-3H3
InChIKeyVYONLPWNSCRIKO-UHFFFAOYSA-N
XLogP2.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine?
The IUPAC name of 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine (CID 90827985) is 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine.
What is the SMILES notation for 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine?
The canonical SMILES for 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine is CCC(C)C(N)CC(C)=CC1=COCO1.
What is the InChIKey of 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine?
The InChIKey is VYONLPWNSCRIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-10(3)12(13)6-9(2)5-11-7-14-8-15-11/h5,7,10,12H,4,6,8,13H2,1-3H3.
What are the key properties of 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine?
1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine has a molecular weight of 211.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxol-4-yl)-2,5-dimethylhept-1-en-4-amine is sourced from PubChem (CID 90827985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).