5-methoxycyclohexa-2,4-diene-1,1,4-triamine

C7H13N3O — CID 175532426

IUPAC5-methoxycyclohexa-2,4-diene-1,1,4-triamine
SMILESCOC1=C(N)C=CC(N)(N)C1
InChIInChI=1S/C7H13N3O/c1-11-6-4-7(9,10)3-2-5(6)8/h2-3H,4,8-10H2,1H3
InChIKeyNSAMUDXTIKZIJD-UHFFFAOYSA-N
MW155.20 g/mol
LogP-0.62
Rot. Bonds1

About 5-methoxycyclohexa-2,4-diene-1,1,4-triamine

5-methoxycyclohexa-2,4-diene-1,1,4-triamine (PubChem CID 175532426) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-methoxycyclohexa-2,4-diene-1,1,4-triamine.

Molecular Properties

Compound Name5-methoxycyclohexa-2,4-diene-1,1,4-triamine
PubChem CID175532426
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name5-methoxycyclohexa-2,4-diene-1,1,4-triamine
SMILESCOC1=C(N)C=CC(N)(N)C1
InChIInChI=1S/C7H13N3O/c1-11-6-4-7(9,10)3-2-5(6)8/h2-3H,4,8-10H2,1H3
InChIKeyNSAMUDXTIKZIJD-UHFFFAOYSA-N
XLogP-0.62
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-5-methoxycyclohexa-1,5-dien-1-amine
CID 145165386
1-Fluoro-5-methoxycyclohexa-2,4-dien-1-amine
CID 152035060
2-Methoxycyclohexa-1,5-dien-1-amine
CID 21659860
5-Methoxycyclohexa-1,5-dien-1-amine
CID 141836347
ethane;(3Z)-4-methoxyhepta-1,3-dien-3-amine
CID 143329605
2-Methoxy-4-methylcyclohexa-1,5-diene-1,4-diamine
CID 154502684
5-Methoxycyclohexa-2,4-diene-1,1-diamine
CID 157808551
Ethane;2-methoxycyclohexa-1,5-dien-1-amine
CID 164861310
(3Z)-4-methoxyhexa-1,3-dien-3-amine
CID 169919469
(3Z)-4-methoxyhepta-1,3-dien-3-amine
CID 143329606

Frequently Asked Questions

What is the IUPAC name of 5-methoxycyclohexa-2,4-diene-1,1,4-triamine?
The IUPAC name of 5-methoxycyclohexa-2,4-diene-1,1,4-triamine (CID 175532426) is 5-methoxycyclohexa-2,4-diene-1,1,4-triamine.
What is the SMILES notation for 5-methoxycyclohexa-2,4-diene-1,1,4-triamine?
The canonical SMILES for 5-methoxycyclohexa-2,4-diene-1,1,4-triamine is COC1=C(N)C=CC(N)(N)C1.
What is the InChIKey of 5-methoxycyclohexa-2,4-diene-1,1,4-triamine?
The InChIKey is NSAMUDXTIKZIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-11-6-4-7(9,10)3-2-5(6)8/h2-3H,4,8-10H2,1H3.
What are the key properties of 5-methoxycyclohexa-2,4-diene-1,1,4-triamine?
5-methoxycyclohexa-2,4-diene-1,1,4-triamine has a molecular weight of 155.20 g/mol, XLogP of -0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycyclohexa-2,4-diene-1,1,4-triamine is sourced from PubChem (CID 175532426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).