2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one

C17H21N3O2 — CID 135435204

IUPAC2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21
InChIInChI=1S/C17H21N3O2/c1-17(2)10-11-6-3-4-7-12(11)14-13(17)15(22)20-16(19-14)18-8-5-9-21/h3-4,6-7,21H,5,8-10H2,1-2H3,(H2,18,19,20,22)
InChIKeyWQBGVGJEACUHBT-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.06
Rot. Bonds4

About 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one

2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 135435204) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID135435204
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21
InChIInChI=1S/C17H21N3O2/c1-17(2)10-11-6-3-4-7-12(11)14-13(17)15(22)20-16(19-14)18-8-5-9-21/h3-4,6-7,21H,5,8-10H2,1-2H3,(H2,18,19,20,22)
InChIKeyWQBGVGJEACUHBT-UHFFFAOYSA-N
XLogP2.06
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-2-[(3-hydroxypropyl)amino]-5-methyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135478636
2-[(2-hydroxyethyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1824787
2-[(3-hydroxypropyl)amino]-5,5-dimethyl-3-phenyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 1917592
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 2862957
5-Ethyl-2-[(2-hydroxyethyl)amino]-5-methyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135437484
5-ethyl-2-((3-hydroxypropyl)amino)-3,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 3762102
3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
CID 3803861
3,5-diethyl-2-(2-hydroxyethylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
CID 4264276
5,5-diethyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135455091
5-ethyl-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135530212
2-[(3-hydroxypropyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 650809
2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 135468512

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one (CID 135435204) is 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one is CC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21.
What is the InChIKey of 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is WQBGVGJEACUHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2)10-11-6-3-4-7-12(11)14-13(17)15(22)20-16(19-14)18-8-5-9-21/h3-4,6-7,21H,5,8-10H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one?
2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 299.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-5,5-dimethyl-3,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 135435204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).