4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol

C17H18ClN3O — CID 170358681

IUPAC4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol
SMILESCC(NCc1ccc2cnn(C)c2c1)c1cc(Cl)ccc1O
InChIInChI=1S/C17H18ClN3O/c1-11(15-8-14(18)5-6-17(15)22)19-9-12-3-4-13-10-20-21(2)16(13)7-12/h3-8,10-11,19,22H,9H2,1-2H3
InChIKeyCAWMMWHASXEWLZ-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.78
Rot. Bonds4

About 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol

4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol (PubChem CID 170358681) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol
PubChem CID170358681
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol
SMILESCC(NCc1ccc2cnn(C)c2c1)c1cc(Cl)ccc1O
InChIInChI=1S/C17H18ClN3O/c1-11(15-8-14(18)5-6-17(15)22)19-9-12-3-4-13-10-20-21(2)16(13)7-12/h3-8,10-11,19,22H,9H2,1-2H3
InChIKeyCAWMMWHASXEWLZ-UHFFFAOYSA-N
XLogP3.78
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol (CID 170358681) is 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol is CC(NCc1ccc2cnn(C)c2c1)c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol?
The InChIKey is CAWMMWHASXEWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-11(15-8-14(18)5-6-17(15)22)19-9-12-3-4-13-10-20-21(2)16(13)7-12/h3-8,10-11,19,22H,9H2,1-2H3.
What are the key properties of 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol?
4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol has a molecular weight of 315.80 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[(1-methylindazol-6-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 170358681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).