2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one

C21H28N2O2 — CID 15519991

IUPAC2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one
SMILESC/N=C1\C(NC)=C(C(C)CO)C(=O)c2ccc3c(c21)CCCC3(C)C
InChIInChI=1S/C21H28N2O2/c1-12(11-24)16-18(22-4)19(23-5)17-13-7-6-10-21(2,3)15(13)9-8-14(17)20(16)25/h8-9,12,22,24H,6-7,10-11H2,1-5H3/b23-19-
InChIKeyDQAFKIBKXVBZDQ-NMWGTECJSA-N
MW340.47 g/mol
LogP3.02
Rot. Bonds3

About 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one

2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one (PubChem CID 15519991) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one
PubChem CID15519991
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one
SMILESC/N=C1\C(NC)=C(C(C)CO)C(=O)c2ccc3c(c21)CCCC3(C)C
InChIInChI=1S/C21H28N2O2/c1-12(11-24)16-18(22-4)19(23-5)17-13-7-6-10-21(2,3)15(13)9-8-14(17)20(16)25/h8-9,12,22,24H,6-7,10-11H2,1-5H3/b23-19-
InChIKeyDQAFKIBKXVBZDQ-NMWGTECJSA-N
XLogP3.02
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Hydroxypropan-2-yl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
CID 12112135
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 12112137
1-amino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 15519989
3-amino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione
CID 15519990
2-(1-hydroxypropyl)-8,8-dimethyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 141594272
3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one
CID 15519992
1-amino-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 71481601

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one?
The IUPAC name of 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one (CID 15519991) is 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one.
What is the SMILES notation for 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one?
The canonical SMILES for 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one is C/N=C1\C(NC)=C(C(C)CO)C(=O)c2ccc3c(c21)CCCC3(C)C.
What is the InChIKey of 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one?
The InChIKey is DQAFKIBKXVBZDQ-NMWGTECJSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-12(11-24)16-18(22-4)19(23-5)17-13-7-6-10-21(2,3)15(13)9-8-14(17)20(16)25/h8-9,12,22,24H,6-7,10-11H2,1-5H3/b23-19-.
What are the key properties of 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one?
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one is sourced from PubChem (CID 15519991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).