4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine

C18H27ClN4O — CID 167041315

IUPAC4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine
SMILESClc1ccc(C2NNC(NCC3CCCO3)C3CCNCC23)cc1
InChIInChI=1S/C18H27ClN4O/c19-13-5-3-12(4-6-13)17-16-11-20-8-7-15(16)18(23-22-17)21-10-14-2-1-9-24-14/h3-6,14-18,20-23H,1-2,7-11H2
InChIKeyKLJOHRDZUDAAKT-UHFFFAOYSA-N
MW350.89 g/mol
LogP1.81
Rot. Bonds4

About 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine

4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine (PubChem CID 167041315) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine
PubChem CID167041315
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine
SMILESClc1ccc(C2NNC(NCC3CCCO3)C3CCNCC23)cc1
InChIInChI=1S/C18H27ClN4O/c19-13-5-3-12(4-6-13)17-16-11-20-8-7-15(16)18(23-22-17)21-10-14-2-1-9-24-14/h3-6,14-18,20-23H,1-2,7-11H2
InChIKeyKLJOHRDZUDAAKT-UHFFFAOYSA-N
XLogP1.81
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine with MolForge

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Related Compounds

7-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydrofuro[2,3-d]pyridazin-4-amine
CID 167041330
1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine
CID 164754438
4-(4-chlorophenyl)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydrophthalazin-1-amine
CID 167041325
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
(3S)-3-(4-chlorophenyl)pyrrolidine;hydrochloride
CID 71742220
2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 54797397
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
5-chloro-N-(oxolan-2-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 81300825
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 40592688
1-[1-(4-chlorophenyl)propyl]-3-(oxolan-2-ylmethyl)urea
CID 17182016
8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine
CID 164754420
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine (CID 167041315) is 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine is Clc1ccc(C2NNC(NCC3CCCO3)C3CCNCC23)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine?
The InChIKey is KLJOHRDZUDAAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O/c19-13-5-3-12(4-6-13)17-16-11-20-8-7-15(16)18(23-22-17)21-10-14-2-1-9-24-14/h3-6,14-18,20-23H,1-2,7-11H2.
What are the key properties of 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine?
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine has a molecular weight of 350.89 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 167041315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).