[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

C21H28N2O3 — CID 118419749

IUPAC[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCc1cc(-c2cccc(N)c2)ccc1OCC(C)(CC(C)C)NC(=O)O
InChIInChI=1S/C21H28N2O3/c1-14(2)12-21(4,23-20(24)25)13-26-19-9-8-17(10-15(19)3)16-6-5-7-18(22)11-16/h5-11,14,23H,12-13,22H2,1-4H3,(H,24,25)
InChIKeyAWGTUAUYUPXFHA-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.70
Rot. Bonds7

About [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 118419749) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID118419749
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCc1cc(-c2cccc(N)c2)ccc1OCC(C)(CC(C)C)NC(=O)O
InChIInChI=1S/C21H28N2O3/c1-14(2)12-21(4,23-20(24)25)13-26-19-9-8-17(10-15(19)3)16-6-5-7-18(22)11-16/h5-11,14,23H,12-13,22H2,1-4H3,(H,24,25)
InChIKeyAWGTUAUYUPXFHA-UHFFFAOYSA-N
XLogP4.70
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dimethyl-1-(2-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pentan-2-yl]carbamic acid
CID 135284797
[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284692
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
tert-butyl N-[1-[4-(6-acetamidopyrimidin-4-yl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135390663
[1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419779
[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284593
[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420236
[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282359
[1-[[2-(fluoromethyl)-6-[2-(fluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282398
[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284786
[1-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284555
[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284490

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 118419749) is [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is Cc1cc(-c2cccc(N)c2)ccc1OCC(C)(CC(C)C)NC(=O)O.
What is the InChIKey of [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is AWGTUAUYUPXFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14(2)12-21(4,23-20(24)25)13-26-19-9-8-17(10-15(19)3)16-6-5-7-18(22)11-16/h5-11,14,23H,12-13,22H2,1-4H3,(H,24,25).
What are the key properties of [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 356.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118419749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).