2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate

C15H23N3O4 — CID 57397465

IUPAC2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-4-5-8-16-13-7-6-12(11-14(13)18(20)21)15(19)22-10-9-17(2)3/h6-7,11,16H,4-5,8-10H2,1-3H3
InChIKeyXAXMKMICPYHVNA-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.53
Rot. Bonds9

About 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate

2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate (PubChem CID 57397465) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
PubChem CID57397465
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-4-5-8-16-13-7-6-12(11-14(13)18(20)21)15(19)22-10-9-17(2)3/h6-7,11,16H,4-5,8-10H2,1-3H3
InChIKeyXAXMKMICPYHVNA-UHFFFAOYSA-N
XLogP2.53
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate
CID 54751925
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
CID 90930827
2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
CID 177300575
4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide
CID 11688250
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate (CID 57397465) is 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate is CCCCNc1ccc(C(=O)OCCN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate?
The InChIKey is XAXMKMICPYHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-4-5-8-16-13-7-6-12(11-14(13)18(20)21)15(19)22-10-9-17(2)3/h6-7,11,16H,4-5,8-10H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate?
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate has a molecular weight of 309.37 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate is sourced from PubChem (CID 57397465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).