2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol

C14H22N2O4 — CID 111336162

IUPAC2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol
SMILESCN(CCCOc1ccc([N+](=O)[O-])cc1)CC(C)(C)O
InChIInChI=1S/C14H22N2O4/c1-14(2,17)11-15(3)9-4-10-20-13-7-5-12(6-8-13)16(18)19/h5-8,17H,4,9-11H2,1-3H3
InChIKeyJLFGRIXXLLXECU-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.07
Rot. Bonds8

About 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol

2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol (PubChem CID 111336162) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol
PubChem CID111336162
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol
SMILESCN(CCCOc1ccc([N+](=O)[O-])cc1)CC(C)(C)O
InChIInChI=1S/C14H22N2O4/c1-14(2,17)11-15(3)9-4-10-20-13-7-5-12(6-8-13)16(18)19/h5-8,17H,4,9-11H2,1-3H3
InChIKeyJLFGRIXXLLXECU-UHFFFAOYSA-N
XLogP2.07
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
3-(4-nitrophenoxy)propanoate
CID 6993075
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
1-nitro-4-octadecoxybenzene
CID 4258205
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
N-(2-methoxyethyl)-N-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenoxy)propanamide
CID 91234929
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol (CID 111336162) is 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol is CN(CCCOc1ccc([N+](=O)[O-])cc1)CC(C)(C)O.
What is the InChIKey of 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol?
The InChIKey is JLFGRIXXLLXECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,17)11-15(3)9-4-10-20-13-7-5-12(6-8-13)16(18)19/h5-8,17H,4,9-11H2,1-3H3.
What are the key properties of 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol?
2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol is sourced from PubChem (CID 111336162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).