3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol

C16H21N3O — CID 106120055

IUPAC3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol
SMILESNc1ccc2c(NCC3CCCC(O)C3)ccnc2c1
InChIInChI=1S/C16H21N3O/c17-12-4-5-14-15(6-7-18-16(14)9-12)19-10-11-2-1-3-13(20)8-11/h4-7,9,11,13,20H,1-3,8,10,17H2,(H,18,19)
InChIKeyYPMIMYTUYLMBCL-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.78
Rot. Bonds3

About 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol

3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 106120055) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol
PubChem CID106120055
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol
SMILESNc1ccc2c(NCC3CCCC(O)C3)ccnc2c1
InChIInChI=1S/C16H21N3O/c17-12-4-5-14-15(6-7-18-16(14)9-12)19-10-11-2-1-3-13(20)8-11/h4-7,9,11,13,20H,1-3,8,10,17H2,(H,18,19)
InChIKeyYPMIMYTUYLMBCL-UHFFFAOYSA-N
XLogP2.78
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol (CID 106120055) is 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol is Nc1ccc2c(NCC3CCCC(O)C3)ccnc2c1.
What is the InChIKey of 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is YPMIMYTUYLMBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c17-12-4-5-14-15(6-7-18-16(14)9-12)19-10-11-2-1-3-13(20)8-11/h4-7,9,11,13,20H,1-3,8,10,17H2,(H,18,19).
What are the key properties of 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol?
3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 271.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7-aminoquinolin-4-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106120055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).