N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine

C11H19NO2 — CID 86128733

IUPACN-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine
SMILESCCNCC1C=C(OC)CC(OC)=C1
InChIInChI=1S/C11H19NO2/c1-4-12-8-9-5-10(13-2)7-11(6-9)14-3/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyNEIHNOGKZJJTBY-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.68
Rot. Bonds5

About N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine

N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine (PubChem CID 86128733) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine
PubChem CID86128733
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC NameN-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine
SMILESCCNCC1C=C(OC)CC(OC)=C1
InChIInChI=1S/C11H19NO2/c1-4-12-8-9-5-10(13-2)7-11(6-9)14-3/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyNEIHNOGKZJJTBY-UHFFFAOYSA-N
XLogP1.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine?
The IUPAC name of N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine (CID 86128733) is N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine is CCNCC1C=C(OC)CC(OC)=C1.
What is the InChIKey of N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine?
The InChIKey is NEIHNOGKZJJTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-12-8-9-5-10(13-2)7-11(6-9)14-3/h5-6,9,12H,4,7-8H2,1-3H3.
What are the key properties of N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine?
N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine has a molecular weight of 197.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxycyclohexa-2,5-dien-1-yl)methyl]ethanamine is sourced from PubChem (CID 86128733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).