5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol

C12H13ClN2O — CID 57103399

IUPAC5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol
SMILESCC1CC=CN=C1Nc1ccc(Cl)cc1O
InChIInChI=1S/C12H13ClN2O/c1-8-3-2-6-14-12(8)15-10-5-4-9(13)7-11(10)16/h2,4-8,16H,3H2,1H3,(H,14,15)
InChIKeyRMXPVGJSERPNCG-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.41
Rot. Bonds1

About 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol

5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol (PubChem CID 57103399) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol.

Molecular Properties

Compound Name5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol
PubChem CID57103399
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol
SMILESCC1CC=CN=C1Nc1ccc(Cl)cc1O
InChIInChI=1S/C12H13ClN2O/c1-8-3-2-6-14-12(8)15-10-5-4-9(13)7-11(10)16/h2,4-8,16H,3H2,1H3,(H,14,15)
InChIKeyRMXPVGJSERPNCG-UHFFFAOYSA-N
XLogP3.41
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol?
The IUPAC name of 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol (CID 57103399) is 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol.
What is the SMILES notation for 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol?
The canonical SMILES for 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol is CC1CC=CN=C1Nc1ccc(Cl)cc1O.
What is the InChIKey of 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol?
The InChIKey is RMXPVGJSERPNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-8-3-2-6-14-12(8)15-10-5-4-9(13)7-11(10)16/h2,4-8,16H,3H2,1H3,(H,14,15).
What are the key properties of 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol?
5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol has a molecular weight of 236.70 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]phenol is sourced from PubChem (CID 57103399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).