2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol

C9H16N2O2 — CID 67681998

IUPAC2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol
SMILESCOC1=CCC(N)(NCCO)C=C1
InChIInChI=1S/C9H16N2O2/c1-13-8-2-4-9(10,5-3-8)11-6-7-12/h2-4,11-12H,5-7,10H2,1H3
InChIKeyKYEVWJTZPFLFMZ-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.29
Rot. Bonds4

About 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol

2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol (PubChem CID 67681998) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol
PubChem CID67681998
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol
SMILESCOC1=CCC(N)(NCCO)C=C1
InChIInChI=1S/C9H16N2O2/c1-13-8-2-4-9(10,5-3-8)11-6-7-12/h2-4,11-12H,5-7,10H2,1H3
InChIKeyKYEVWJTZPFLFMZ-UHFFFAOYSA-N
XLogP-0.29
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.29
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The IUPAC name of 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol (CID 67681998) is 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol.
What is the SMILES notation for 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The canonical SMILES for 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol is COC1=CCC(N)(NCCO)C=C1.
What is the InChIKey of 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The InChIKey is KYEVWJTZPFLFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-13-8-2-4-9(10,5-3-8)11-6-7-12/h2-4,11-12H,5-7,10H2,1H3.
What are the key properties of 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol has a molecular weight of 184.24 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-4-methoxycyclohexa-2,4-dien-1-yl)amino]ethanol is sourced from PubChem (CID 67681998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).