2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine

C11H13ClN2O3 — CID 103067273

IUPAC2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-8(6-13-2)7-17-11-5-9(14(15)16)3-4-10(11)12/h3-5,13H,1,6-7H2,2H3
InChIKeyKPEJJSIUOHLWQI-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.40
Rot. Bonds6

About 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine

2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine (PubChem CID 103067273) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine
PubChem CID103067273
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-8(6-13-2)7-17-11-5-9(14(15)16)3-4-10(11)12/h3-5,13H,1,6-7H2,2H3
InChIKeyKPEJJSIUOHLWQI-UHFFFAOYSA-N
XLogP2.40
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067268
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633241
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine (CID 103067273) is 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine is C=C(CNC)COc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine?
The InChIKey is KPEJJSIUOHLWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-8(6-13-2)7-17-11-5-9(14(15)16)3-4-10(11)12/h3-5,13H,1,6-7H2,2H3.
What are the key properties of 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine?
2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine has a molecular weight of 256.69 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 103067273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).