(3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol

C13H24N2O — CID 70892384

IUPAC(3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol
SMILESCC(C)N(C(C)C)C(O)C1=CC(N)CC=C1
InChIInChI=1S/C13H24N2O/c1-9(2)15(10(3)4)13(16)11-6-5-7-12(14)8-11/h5-6,8-10,12-13,16H,7,14H2,1-4H3
InChIKeyYTMSFMWVLRDORU-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.64
Rot. Bonds4

About (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol

(3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol (PubChem CID 70892384) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol.

Molecular Properties

Compound Name(3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol
PubChem CID70892384
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol
SMILESCC(C)N(C(C)C)C(O)C1=CC(N)CC=C1
InChIInChI=1S/C13H24N2O/c1-9(2)15(10(3)4)13(16)11-6-5-7-12(14)8-11/h5-6,8-10,12-13,16H,7,14H2,1-4H3
InChIKeyYTMSFMWVLRDORU-UHFFFAOYSA-N
XLogP1.64
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
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-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol?
The IUPAC name of (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol (CID 70892384) is (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol.
What is the SMILES notation for (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol?
The canonical SMILES for (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol is CC(C)N(C(C)C)C(O)C1=CC(N)CC=C1.
What is the InChIKey of (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol?
The InChIKey is YTMSFMWVLRDORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-9(2)15(10(3)4)13(16)11-6-5-7-12(14)8-11/h5-6,8-10,12-13,16H,7,14H2,1-4H3.
What are the key properties of (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol?
(3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol has a molecular weight of 224.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol is sourced from PubChem (CID 70892384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).