4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine

C20H36ClN3O — CID 164754422

IUPAC4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine
SMILESCC1COC(CNC2NNC(C3CCC(Cl)CC3)C3CCCCC23)C1
InChIInChI=1S/C20H36ClN3O/c1-13-10-16(25-12-13)11-22-20-18-5-3-2-4-17(18)19(23-24-20)14-6-8-15(21)9-7-14/h13-20,22-24H,2-12H2,1H3
InChIKeyKVTWEWVPQHGLLS-UHFFFAOYSA-N
MW369.98 g/mol
LogP3.41
Rot. Bonds4

About 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine

4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine (PubChem CID 164754422) has the molecular formula C20H36ClN3O and a molecular weight of 369.98 g/mol. Its IUPAC name is 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine.

Molecular Properties

Compound Name4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine
PubChem CID164754422
Molecular FormulaC20H36ClN3O
Molecular Weight369.98 g/mol
Exact Mass369.25
IUPAC Name4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine
SMILESCC1COC(CNC2NNC(C3CCC(Cl)CC3)C3CCCCC23)C1
InChIInChI=1S/C20H36ClN3O/c1-13-10-16(25-12-13)11-22-20-18-5-3-2-4-17(18)19(23-24-20)14-6-8-15(21)9-7-14/h13-20,22-24H,2-12H2,1H3
InChIKeyKVTWEWVPQHGLLS-UHFFFAOYSA-N
XLogP3.41
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.98
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine?
The IUPAC name of 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine (CID 164754422) is 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine.
What is the SMILES notation for 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine?
The canonical SMILES for 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine is CC1COC(CNC2NNC(C3CCC(Cl)CC3)C3CCCCC23)C1.
What is the InChIKey of 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine?
The InChIKey is KVTWEWVPQHGLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36ClN3O/c1-13-10-16(25-12-13)11-22-20-18-5-3-2-4-17(18)19(23-24-20)14-6-8-15(21)9-7-14/h13-20,22-24H,2-12H2,1H3.
What are the key properties of 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine?
4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine has a molecular weight of 369.98 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine is sourced from PubChem (CID 164754422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).