(1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol

C8H14N2O2 — CID 141406407

IUPAC(1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol
SMILESCOC1C=CC(N)=CC1(N)CO
InChIInChI=1S/C8H14N2O2/c1-12-7-3-2-6(9)4-8(7,10)5-11/h2-4,7,11H,5,9-10H2,1H3
InChIKeyXPCOQEBOHKXACQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.90
Rot. Bonds2

About (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol

(1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol (PubChem CID 141406407) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol.

Molecular Properties

Compound Name(1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol
PubChem CID141406407
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol
SMILESCOC1C=CC(N)=CC1(N)CO
InChIInChI=1S/C8H14N2O2/c1-12-7-3-2-6(9)4-8(7,10)5-11/h2-4,7,11H,5,9-10H2,1H3
InChIKeyXPCOQEBOHKXACQ-UHFFFAOYSA-N
XLogP-0.90
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol?
The IUPAC name of (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol (CID 141406407) is (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol.
What is the SMILES notation for (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol?
The canonical SMILES for (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol is COC1C=CC(N)=CC1(N)CO.
What is the InChIKey of (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol?
The InChIKey is XPCOQEBOHKXACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-12-7-3-2-6(9)4-8(7,10)5-11/h2-4,7,11H,5,9-10H2,1H3.
What are the key properties of (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol?
(1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol has a molecular weight of 170.21 g/mol, XLogP of -0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diamino-6-methoxycyclohexa-2,4-dien-1-yl)methanol is sourced from PubChem (CID 141406407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).