N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine

C12H17ClN2O3 — CID 62337246

IUPACN-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine
SMILESCCCNCCOCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H17ClN2O3/c1-2-5-14-6-7-18-9-10-3-4-11(15(16)17)8-12(10)13/h3-4,8,14H,2,5-7,9H2,1H3
InChIKeyHLGYBFBLWMXAGN-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.76
Rot. Bonds8

About N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine

N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine (PubChem CID 62337246) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine
PubChem CID62337246
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC NameN-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine
SMILESCCCNCCOCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H17ClN2O3/c1-2-5-14-6-7-18-9-10-3-4-11(15(16)17)8-12(10)13/h3-4,8,14H,2,5-7,9H2,1H3
InChIKeyHLGYBFBLWMXAGN-UHFFFAOYSA-N
XLogP2.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.76
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-4-nitrophenyl)methoxy]ethanamine
CID 62343808
N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080782
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
1-chloro-2-(2-ethoxyethoxymethyl)-4-nitrobenzene
CID 43350428
N-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]propan-1-amine
CID 62338618
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
2-[(2,4-dichlorophenyl)methoxy]-N-ethylethanamine
CID 62336671
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine?
The IUPAC name of N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine (CID 62337246) is N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine is CCCNCCOCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine?
The InChIKey is HLGYBFBLWMXAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-5-14-6-7-18-9-10-3-4-11(15(16)17)8-12(10)13/h3-4,8,14H,2,5-7,9H2,1H3.
What are the key properties of N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine?
N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine has a molecular weight of 272.73 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine is sourced from PubChem (CID 62337246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).