ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate

C14H19ClN2O4 — CID 79423369

IUPACethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-3-7-16(10-14(18)21-4-2)9-11-8-12(15)5-6-13(11)17(19)20/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyKMRYNMUKIPAJBO-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.02
Rot. Bonds8

About ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate

ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate (PubChem CID 79423369) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
PubChem CID79423369
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Nameethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-3-7-16(10-14(18)21-4-2)9-11-8-12(15)5-6-13(11)17(19)20/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyKMRYNMUKIPAJBO-UHFFFAOYSA-N
XLogP3.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
CID 62102439
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
CID 62101935
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
CID 62378358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate (CID 79423369) is ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate is CCCN(CC(=O)OCC)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate?
The InChIKey is KMRYNMUKIPAJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-7-16(10-14(18)21-4-2)9-11-8-12(15)5-6-13(11)17(19)20/h5-6,8H,3-4,7,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate?
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate has a molecular weight of 314.77 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate is sourced from PubChem (CID 79423369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).