(4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol

C12H22N2O — CID 70892480

IUPAC(4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol
SMILESCC1=CC(C(O)NC(C)C)=CC(C)C1N
InChIInChI=1S/C12H22N2O/c1-7(2)14-12(15)10-5-8(3)11(13)9(4)6-10/h5-8,11-12,14-15H,13H2,1-4H3
InChIKeyKRNXFHZRJBKMNC-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.15
Rot. Bonds3

About (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol

(4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol (PubChem CID 70892480) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol.

Molecular Properties

Compound Name(4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol
PubChem CID70892480
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol
SMILESCC1=CC(C(O)NC(C)C)=CC(C)C1N
InChIInChI=1S/C12H22N2O/c1-7(2)14-12(15)10-5-8(3)11(13)9(4)6-10/h5-8,11-12,14-15H,13H2,1-4H3
InChIKeyKRNXFHZRJBKMNC-UHFFFAOYSA-N
XLogP1.15
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.15
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 (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol?
The IUPAC name of (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol (CID 70892480) is (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol.
What is the SMILES notation for (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol?
The canonical SMILES for (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol is CC1=CC(C(O)NC(C)C)=CC(C)C1N.
What is the InChIKey of (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol?
The InChIKey is KRNXFHZRJBKMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-7(2)14-12(15)10-5-8(3)11(13)9(4)6-10/h5-8,11-12,14-15H,13H2,1-4H3.
What are the key properties of (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol?
(4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol has a molecular weight of 210.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol is sourced from PubChem (CID 70892480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).