3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol

C21H22ClN3O — CID 169230251

IUPAC3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCCC(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1
InChIInChI=1S/C21H22ClN3O/c1-21(26)12-4-5-16(13-21)23-20-18-7-3-2-6-17(18)19(24-25-20)14-8-10-15(22)11-9-14/h2-3,6-11,16,26H,4-5,12-13H2,1H3,(H,23,25)
InChIKeyQHPHWWODNDGOMH-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.06
Rot. Bonds3

About 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol

3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 169230251) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID169230251
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCCC(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1
InChIInChI=1S/C21H22ClN3O/c1-21(26)12-4-5-16(13-21)23-20-18-7-3-2-6-17(18)19(24-25-20)14-8-10-15(22)11-9-14/h2-3,6-11,16,26H,4-5,12-13H2,1H3,(H,23,25)
InChIKeyQHPHWWODNDGOMH-UHFFFAOYSA-N
XLogP5.06
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol
CID 169230291
4-(4-chlorophenyl)-N-(3-methoxycyclobutyl)phthalazin-1-amine
CID 169230232
4-(4-chlorophenyl)-N-[1-(2-fluoroethyl)piperidin-3-yl]phthalazin-1-amine
CID 169230288
1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane
CID 142337470
2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde
CID 175914734
N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
4-chloro-N-cyclopentylphthalazin-1-amine
CID 62140614
4-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)phthalazin-1-amine
CID 165025420
4-(4-chlorophenyl)-N-[(3R)-1-methylpiperidin-3-yl]-1H-pyrrolo[2,3-d]pyridazin-7-amine
CID 174265765
7-(4-chlorophenyl)-N-[(3R)-1-methylpiperidin-3-yl]-1H-pyrrolo[2,3-d]pyridazin-4-amine
CID 174265754
5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
CID 170022472

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol (CID 169230251) is 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCCC(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)C1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is QHPHWWODNDGOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-21(26)12-4-5-16(13-21)23-20-18-7-3-2-6-17(18)19(24-25-20)14-8-10-15(22)11-9-14/h2-3,6-11,16,26H,4-5,12-13H2,1H3,(H,23,25).
What are the key properties of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol?
3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 367.88 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 169230251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).