[3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol

C11H17NO2 — CID 54038554

IUPAC[3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol
SMILESC=C1CC=C(CC(C)N)C=C1C(O)O
InChIInChI=1S/C11H17NO2/c1-7-3-4-9(5-8(2)12)6-10(7)11(13)14/h4,6,8,11,13-14H,1,3,5,12H2,2H3
InChIKeyLKRVDGINSUYKBV-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.85
Rot. Bonds3

About [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol

[3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol (PubChem CID 54038554) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol.

Molecular Properties

Compound Name[3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol
PubChem CID54038554
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name[3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol
SMILESC=C1CC=C(CC(C)N)C=C1C(O)O
InChIInChI=1S/C11H17NO2/c1-7-3-4-9(5-8(2)12)6-10(7)11(13)14/h4,6,8,11,13-14H,1,3,5,12H2,2H3
InChIKeyLKRVDGINSUYKBV-UHFFFAOYSA-N
XLogP0.85
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.85
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 [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol?
The IUPAC name of [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol (CID 54038554) is [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol.
What is the SMILES notation for [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol?
The canonical SMILES for [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol is C=C1CC=C(CC(C)N)C=C1C(O)O.
What is the InChIKey of [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol?
The InChIKey is LKRVDGINSUYKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7-3-4-9(5-8(2)12)6-10(7)11(13)14/h4,6,8,11,13-14H,1,3,5,12H2,2H3.
What are the key properties of [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol?
[3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol has a molecular weight of 195.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminopropyl)-6-methylidenecyclohexa-1,3-dien-1-yl]methanediol is sourced from PubChem (CID 54038554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).