2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol

C14H22N2O3 — CID 58581757

IUPAC2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
SMILESCC[C@@H](NCc1cc([N+](=O)[O-])ccc1O)C(C)(C)C
InChIInChI=1S/C14H22N2O3/c1-5-13(14(2,3)4)15-9-10-8-11(16(18)19)6-7-12(10)17/h6-8,13,15,17H,5,9H2,1-4H3/t13-/m1/s1
InChIKeyXTIXKLWZCSPYKD-CYBMUJFWSA-N
MW266.34 g/mol
LogP3.21
Rot. Bonds5

About 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol

2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol (PubChem CID 58581757) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
PubChem CID58581757
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
SMILESCC[C@@H](NCc1cc([N+](=O)[O-])ccc1O)C(C)(C)C
InChIInChI=1S/C14H22N2O3/c1-5-13(14(2,3)4)15-9-10-8-11(16(18)19)6-7-12(10)17/h6-8,13,15,17H,5,9H2,1-4H3/t13-/m1/s1
InChIKeyXTIXKLWZCSPYKD-CYBMUJFWSA-N
XLogP3.21
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-(2-hydroxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 10038657
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9155055
2-(aminomethyl)-4-nitrophenol
CID 2115073
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol (CID 58581757) is 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol is CC[C@@H](NCc1cc([N+](=O)[O-])ccc1O)C(C)(C)C.
What is the InChIKey of 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol?
The InChIKey is XTIXKLWZCSPYKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-5-13(14(2,3)4)15-9-10-8-11(16(18)19)6-7-12(10)17/h6-8,13,15,17H,5,9H2,1-4H3/t13-/m1/s1.
What are the key properties of 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol?
2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol has a molecular weight of 266.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol is sourced from PubChem (CID 58581757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).