[1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol

C11H17NO2 — CID 118947068

IUPAC[1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol
SMILESC=C1C=CC(CC(C)NC(O)O)=CC1
InChIInChI=1S/C11H17NO2/c1-8-3-5-10(6-4-8)7-9(2)12-11(13)14/h3,5-6,9,11-14H,1,4,7H2,2H3
InChIKeyPXEOIEKKERAKSA-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.07
Rot. Bonds4

About [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol

[1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol (PubChem CID 118947068) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol.

Molecular Properties

Compound Name[1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol
PubChem CID118947068
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name[1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol
SMILESC=C1C=CC(CC(C)NC(O)O)=CC1
InChIInChI=1S/C11H17NO2/c1-8-3-5-10(6-4-8)7-9(2)12-11(13)14/h3,5-6,9,11-14H,1,4,7H2,2H3
InChIKeyPXEOIEKKERAKSA-UHFFFAOYSA-N
XLogP1.07
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol?
The IUPAC name of [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol (CID 118947068) is [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol.
What is the SMILES notation for [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol?
The canonical SMILES for [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol is C=C1C=CC(CC(C)NC(O)O)=CC1.
What is the InChIKey of [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol?
The InChIKey is PXEOIEKKERAKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-8-3-5-10(6-4-8)7-9(2)12-11(13)14/h3,5-6,9,11-14H,1,4,7H2,2H3.
What are the key properties of [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol?
[1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol has a molecular weight of 195.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylidenecyclohexa-1,5-dien-1-yl)propan-2-ylamino]methanediol is sourced from PubChem (CID 118947068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).