(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine

C10H17NO3 — CID 123239183

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

About (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine

(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 123239183) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound Name(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine
PubChem CID123239183
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine
SMILESCOC1=C(OC)C(OC)CC(CN)=C1
InChIInChI=1S/C10H17NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4,9H,5-6,11H2,1-3H3
InChIKeyQHPGZKCYLLVSLK-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

2-(4,5-Dimethoxycyclohexa-1,5-dien-1-yl)ethanamine
CID 70310736
(2,4-Dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)methanamine
CID 89121365
(5-Methoxycyclohexa-1,3-dien-1-yl)methanamine
CID 89191435
4-(Aminomethyl)-6-methoxy-5-methylcyclohexa-1,3-dien-1-ol
CID 138660595
(3,5-Dimethoxycyclohexa-1,3-dien-1-yl)methanamine
CID 142053027
(5-Methoxy-5-methyl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl)methanamine
CID 142779373
(4a-methyl-3,5-dihydro-2H-1,4-benzodioxin-6-yl)methanamine
CID 142779375
(2,4-Dimethoxycyclohexa-1,3-dien-1-yl)methanamine
CID 144467398
(3,4-Dimethoxycyclohexa-1,3-dien-1-yl)methanamine
CID 147667360
(4,6-Dimethoxycyclohexa-1,3-dien-1-yl)methanamine
CID 149392287
2-(4,5-Dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine
CID 154348597
2-(3,4,5-Trimethoxycyclohexa-1,3-dien-1-yl)ethanamine
CID 167068174

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine (CID 123239183) is (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine is COC1=C(OC)C(OC)CC(CN)=C1.
What is the InChIKey of (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is QHPGZKCYLLVSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4,9H,5-6,11H2,1-3H3.
What are the key properties of (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine?
(3,4,5-trimethoxycyclohexa-1,3-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 (3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 123239183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).