(1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine

C10H17NO3 — CID 154416130

IUPAC(1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine
SMILESCOC1=C(OC)CC(CN)(OC)C=C1
InChIInChI=1S/C10H17NO3/c1-12-8-4-5-10(7-11,14-3)6-9(8)13-2/h4-5H,6-7,11H2,1-3H3
InChIKeyIWIZABGRWHAEQL-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.79
Rot. Bonds4

About (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine

(1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine (PubChem CID 154416130) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine.

Molecular Properties

Compound Name(1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine
PubChem CID154416130
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine
SMILESCOC1=C(OC)CC(CN)(OC)C=C1
InChIInChI=1S/C10H17NO3/c1-12-8-4-5-10(7-11,14-3)6-9(8)13-2/h4-5H,6-7,11H2,1-3H3
InChIKeyIWIZABGRWHAEQL-UHFFFAOYSA-N
XLogP0.79
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1,4-Bis(fluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 154134418
[4-Methoxy-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 154416131
2,4-Dimethoxy-4-methylamphetamine
CID 134811472
(1-Methoxycyclohexa-2,4-dien-1-yl)methanamine
CID 67613783
(4,5-Dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methanamine
CID 67926713
1-(1,5-Dimethoxycyclohexa-2,4-dien-1-yl)ethanamine
CID 68002026
(1S)-1-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)ethanamine
CID 68002027
(1R)-1-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)ethanamine
CID 68002028
(1,4-Dimethoxycyclohexa-2,4-dien-1-yl)methanamine
CID 68296157
[6-(Aminomethyl)-3,6-dimethoxycyclohexa-2,4-dien-1-yl]methanol
CID 70040192
(1,5-Dimethoxycyclohexa-2,4-dien-1-yl)methanamine
CID 142751359
(1,2-Dimethoxycyclohexa-2,4-dien-1-yl)methanamine
CID 149711180

Frequently Asked Questions

What is the IUPAC name of (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The IUPAC name of (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine (CID 154416130) is (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine.
What is the SMILES notation for (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The canonical SMILES for (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine is COC1=C(OC)CC(CN)(OC)C=C1.
What is the InChIKey of (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine?
The InChIKey is IWIZABGRWHAEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-12-8-4-5-10(7-11,14-3)6-9(8)13-2/h4-5H,6-7,11H2,1-3H3.
What are the key properties of (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine?
(1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine has a molecular weight of 199.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4,5-trimethoxycyclohexa-2,4-dien-1-yl)methanamine is sourced from PubChem (CID 154416130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).