3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol

C14H22N2O3 — CID 106175866

IUPAC3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
SMILESCCC(C)(CCO)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-3-14(2,9-11-17)15-10-8-12-6-4-5-7-13(12)16(18)19/h4-7,15,17H,3,8-11H2,1-2H3
InChIKeyQQNKIDRIWKALJI-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.28
Rot. Bonds8

About 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol

3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol (PubChem CID 106175866) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
PubChem CID106175866
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
SMILESCCC(C)(CCO)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-3-14(2,9-11-17)15-10-8-12-6-4-5-7-13(12)16(18)19/h4-7,15,17H,3,8-11H2,1-2H3
InChIKeyQQNKIDRIWKALJI-UHFFFAOYSA-N
XLogP2.28
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.28
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

(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 103946043
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
CID 103602216
methanol;(2-nitrophenyl)methanol
CID 70046885
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
2-methyl-1-(2-nitrophenyl)pentan-2-amine
CID 65020088
(2-nitrophenyl)methanol
CID 11923
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol
CID 106255429

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol?
The IUPAC name of 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol (CID 106175866) is 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol.
What is the SMILES notation for 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol?
The canonical SMILES for 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol is CCC(C)(CCO)NCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol?
The InChIKey is QQNKIDRIWKALJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-14(2,9-11-17)15-10-8-12-6-4-5-7-13(12)16(18)19/h4-7,15,17H,3,8-11H2,1-2H3.
What are the key properties of 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol?
3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol is sourced from PubChem (CID 106175866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).