methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate

C12H17N3O4 — CID 19811345

IUPACmethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCCN(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-14(2)7-6-13-10-5-4-9(12(16)19-3)8-11(10)15(17)18/h4-5,8,13H,6-7H2,1-3H3
InChIKeySFUDPFSNTANJKS-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.35
Rot. Bonds6

About methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate

methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate (PubChem CID 19811345) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
PubChem CID19811345
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCCN(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-14(2)7-6-13-10-5-4-9(12(16)19-3)8-11(10)15(17)18/h4-5,8,13H,6-7H2,1-3H3
InChIKeySFUDPFSNTANJKS-UHFFFAOYSA-N
XLogP1.35
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate (CID 19811345) is methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate is COC(=O)c1ccc(NCCN(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate?
The InChIKey is SFUDPFSNTANJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(2)7-6-13-10-5-4-9(12(16)19-3)8-11(10)15(17)18/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate?
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate has a molecular weight of 267.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate is sourced from PubChem (CID 19811345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).