4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol

C22H23ClN2O — CID 135971354

IUPAC4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol
SMILESOc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CNC1CCCCC1
InChIInChI=1S/C22H23ClN2O/c23-17-7-8-20-19(10-11-24-21(20)13-17)15-6-9-22(26)16(12-15)14-25-18-4-2-1-3-5-18/h6-13,18,25-26H,1-5,14H2
InChIKeyBITVBBPIIOCKEJ-UHFFFAOYSA-N
MW366.89 g/mol
LogP5.68
Rot. Bonds4

About 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol

4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol (PubChem CID 135971354) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol
PubChem CID135971354
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC Name4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol
SMILESOc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CNC1CCCCC1
InChIInChI=1S/C22H23ClN2O/c23-17-7-8-20-19(10-11-24-21(20)13-17)15-6-9-22(26)16(12-15)14-25-18-4-2-1-3-5-18/h6-13,18,25-26H,1-5,14H2
InChIKeyBITVBBPIIOCKEJ-UHFFFAOYSA-N
XLogP5.68
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol (CID 135971354) is 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol is Oc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CNC1CCCCC1.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol?
The InChIKey is BITVBBPIIOCKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O/c23-17-7-8-20-19(10-11-24-21(20)13-17)15-6-9-22(26)16(12-15)14-25-18-4-2-1-3-5-18/h6-13,18,25-26H,1-5,14H2.
What are the key properties of 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol?
4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol has a molecular weight of 366.89 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-2-[(cyclohexylamino)methyl]phenol is sourced from PubChem (CID 135971354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).