ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate

C14H19ClN2O4 — CID 62102439

IUPACethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(Cl)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H19ClN2O4/c1-4-21-14(18)9-16(10(2)3)8-11-5-6-12(15)7-13(11)17(19)20/h5-7,10H,4,8-9H2,1-3H3
InChIKeyDGNWQVFFHGJMBJ-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate

ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate (PubChem CID 62102439) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
PubChem CID62102439
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Nameethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(Cl)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H19ClN2O4/c1-4-21-14(18)9-16(10(2)3)8-11-5-6-12(15)7-13(11)17(19)20/h5-7,10H,4,8-9H2,1-3H3
InChIKeyDGNWQVFFHGJMBJ-UHFFFAOYSA-N
XLogP3.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
ethyl 2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetate
CID 60775299
ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetate
CID 19778949
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate (CID 62102439) is ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate is CCOC(=O)CN(Cc1ccc(Cl)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate?
The InChIKey is DGNWQVFFHGJMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-21-14(18)9-16(10(2)3)8-11-5-6-12(15)7-13(11)17(19)20/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate?
ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate has a molecular weight of 314.77 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 62102439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).