2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol

C14H22N2O3 — CID 115359124

IUPAC2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
SMILESCc1ccc(C(C)NCC(C)(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-10-5-6-12(7-13(10)16(18)19)11(2)15-8-14(3,4)9-17/h5-7,11,15,17H,8-9H2,1-4H3
InChIKeyVKIYQSPIXFMEDF-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.57
Rot. Bonds6

About 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol

2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol (PubChem CID 115359124) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
PubChem CID115359124
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
SMILESCc1ccc(C(C)NCC(C)(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-10-5-6-12(7-13(10)16(18)19)11(2)15-8-14(3,4)9-17/h5-7,11,15,17H,8-9H2,1-4H3
InChIKeyVKIYQSPIXFMEDF-UHFFFAOYSA-N
XLogP2.57
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719569
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
4-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentan-1-ol
CID 61245821
(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
CID 103922644
3-[1-(4-tert-butylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414849
1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270051
N-ethyl-N-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 103915670
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol (CID 115359124) is 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol is Cc1ccc(C(C)NCC(C)(C)CO)cc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol?
The InChIKey is VKIYQSPIXFMEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10-5-6-12(7-13(10)16(18)19)11(2)15-8-14(3,4)9-17/h5-7,11,15,17H,8-9H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol?
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol is sourced from PubChem (CID 115359124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).