N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride

C11H17ClN2O3 — CID 70552691

IUPACN-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
SMILESCCCNCCOc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-2-7-12-8-9-16-11-5-3-10(4-6-11)13(14)15;/h3-6,12H,2,7-9H2,1H3;1H
InChIKeyVVELIRNVTVOMQW-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.39
Rot. Bonds7

About N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride

N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride (PubChem CID 70552691) has the molecular formula C11H17ClN2O3 and a molecular weight of 260.72 g/mol. Its IUPAC name is N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
PubChem CID70552691
Molecular FormulaC11H17ClN2O3
Molecular Weight260.72 g/mol
Exact Mass260.09
IUPAC NameN-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
SMILESCCCNCCOc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-2-7-12-8-9-16-11-5-3-10(4-6-11)13(14)15;/h3-6,12H,2,7-9H2,1H3;1H
InChIKeyVVELIRNVTVOMQW-UHFFFAOYSA-N
XLogP2.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
CID 80743291
2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
CID 107820074
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
1-nitro-4-octadecoxybenzene
CID 4258205
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
N-[2-(4-ethoxyphenoxy)ethyl]propan-1-amine
CID 28879106
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
N-[(1-methylcyclopentyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 63823349
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride (CID 70552691) is N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride is CCCNCCOc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride?
The InChIKey is VVELIRNVTVOMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.ClH/c1-2-7-12-8-9-16-11-5-3-10(4-6-11)13(14)15;/h3-6,12H,2,7-9H2,1H3;1H.
What are the key properties of N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride?
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 70552691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).