[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol

C19H21N3O5 — CID 133386615

IUPAC[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NC2CC(C)(C)c3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-11-12(10-23)8-16(21(24)25)17(18(11)22(26)27)20-15-9-19(2,3)14-7-5-4-6-13(14)15/h4-8,15,20,23H,9-10H2,1-3H3
InChIKeyGDZGUZGAMRFLPL-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.14
Rot. Bonds5

About [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol

[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol (PubChem CID 133386615) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
PubChem CID133386615
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NC2CC(C)(C)c3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-11-12(10-23)8-16(21(24)25)17(18(11)22(26)27)20-15-9-19(2,3)14-7-5-4-6-13(14)15/h4-8,15,20,23H,9-10H2,1-3H3
InChIKeyGDZGUZGAMRFLPL-UHFFFAOYSA-N
XLogP4.14
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 99780718
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
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[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
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[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
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[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
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[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
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[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133332026
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
CID 133332906
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
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Frequently Asked Questions

What is the IUPAC name of [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol?
The IUPAC name of [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol (CID 133386615) is [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol?
The canonical SMILES for [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(NC2CC(C)(C)c3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol?
The InChIKey is GDZGUZGAMRFLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-11-12(10-23)8-16(21(24)25)17(18(11)22(26)27)20-15-9-19(2,3)14-7-5-4-6-13(14)15/h4-8,15,20,23H,9-10H2,1-3H3.
What are the key properties of [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol?
[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol has a molecular weight of 371.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133386615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).