6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate

C24H34N2O3 — CID 142376552

IUPAC6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate
SMILESCNc1ccc(C(c2ccc3c(c2)C(O)CC3)C(C)(C)C)c(C)c1N.COC=O
InChIInChI=1S/C22H30N2O.C2H4O2/c1-13-16(9-10-18(24-5)21(13)23)20(22(2,3)4)15-7-6-14-8-11-19(25)17(14)12-15;1-4-2-3/h6-7,9-10,12,19-20,24-25H,8,11,23H2,1-5H3;2H,1H3
InChIKeyYPDKIWCLPFGXCR-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.57
Rot. Bonds4

About 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate

6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate (PubChem CID 142376552) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate.

Molecular Properties

Compound Name6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate
PubChem CID142376552
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate
SMILESCNc1ccc(C(c2ccc3c(c2)C(O)CC3)C(C)(C)C)c(C)c1N.COC=O
InChIInChI=1S/C22H30N2O.C2H4O2/c1-13-16(9-10-18(24-5)21(13)23)20(22(2,3)4)15-7-6-14-8-11-19(25)17(14)12-15;1-4-2-3/h6-7,9-10,12,19-20,24-25H,8,11,23H2,1-5H3;2H,1H3
InChIKeyYPDKIWCLPFGXCR-UHFFFAOYSA-N
XLogP4.57
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate with MolForge

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Related Compounds

methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 155348770
1-N,3-dimethyl-4-[1-[8-methyl-7-(2-methylprop-2-enyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]benzene-1,2-diamine
CID 134601278
methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 145209894
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364358
(3S)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 155904489
7-(methylamino)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 89110450
4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine
CID 155364183
3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid
CID 155363612
(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid
CID 163684801
7-amino-1,2,3,4-tetrahydronaphthalen-1-ol
CID 15840809

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate?
The IUPAC name of 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate (CID 142376552) is 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate.
What is the SMILES notation for 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate?
The canonical SMILES for 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate is CNc1ccc(C(c2ccc3c(c2)C(O)CC3)C(C)(C)C)c(C)c1N.COC=O.
What is the InChIKey of 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate?
The InChIKey is YPDKIWCLPFGXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.C2H4O2/c1-13-16(9-10-18(24-5)21(13)23)20(22(2,3)4)15-7-6-14-8-11-19(25)17(14)12-15;1-4-2-3/h6-7,9-10,12,19-20,24-25H,8,11,23H2,1-5H3;2H,1H3.
What are the key properties of 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate?
6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate has a molecular weight of 398.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate is sourced from PubChem (CID 142376552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).