3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine

C11H15ClN2O3 — CID 29015240

IUPAC3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
SMILESCCNCCCOc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-2-13-6-3-7-17-11-5-4-9(14(15)16)8-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyXLMHDNLBZMKTSF-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.63
Rot. Bonds7

About 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine

3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine (PubChem CID 29015240) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
PubChem CID29015240
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
SMILESCCNCCCOc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-2-13-6-3-7-17-11-5-4-9(14(15)16)8-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyXLMHDNLBZMKTSF-UHFFFAOYSA-N
XLogP2.63
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.63
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

2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine
CID 29015244
(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate
CID 131858451
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
2-(2-chloro-4-nitrophenoxy)-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 8587894

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine?
The IUPAC name of 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine (CID 29015240) is 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine is CCNCCCOc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine?
The InChIKey is XLMHDNLBZMKTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-2-13-6-3-7-17-11-5-4-9(14(15)16)8-10(11)12/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine?
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine has a molecular weight of 258.70 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine is sourced from PubChem (CID 29015240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).