methyl 4-(dodecylamino)-3-nitrobenzoate

C20H32N2O4 — CID 10883015

IUPACmethyl 4-(dodecylamino)-3-nitrobenzoate
SMILESCCCCCCCCCCCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-14-13-17(20(23)26-2)16-19(18)22(24)25/h13-14,16,21H,3-12,15H2,1-2H3
InChIKeyZDDIGKGNTWRZDA-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.71
Rot. Bonds14

About methyl 4-(dodecylamino)-3-nitrobenzoate

methyl 4-(dodecylamino)-3-nitrobenzoate (PubChem CID 10883015) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 4-(dodecylamino)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(dodecylamino)-3-nitrobenzoate
PubChem CID10883015
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Namemethyl 4-(dodecylamino)-3-nitrobenzoate
SMILESCCCCCCCCCCCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-14-13-17(20(23)26-2)16-19(18)22(24)25/h13-14,16,21H,3-12,15H2,1-2H3
InChIKeyZDDIGKGNTWRZDA-UHFFFAOYSA-N
XLogP5.71
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
CID 67804708
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
methyl 4-nitro-3-octoxybenzoate
CID 18462171
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dodecylamino)-3-nitrobenzoate?
The IUPAC name of methyl 4-(dodecylamino)-3-nitrobenzoate (CID 10883015) is methyl 4-(dodecylamino)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(dodecylamino)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(dodecylamino)-3-nitrobenzoate is CCCCCCCCCCCCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(dodecylamino)-3-nitrobenzoate?
The InChIKey is ZDDIGKGNTWRZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-14-13-17(20(23)26-2)16-19(18)22(24)25/h13-14,16,21H,3-12,15H2,1-2H3.
What are the key properties of methyl 4-(dodecylamino)-3-nitrobenzoate?
methyl 4-(dodecylamino)-3-nitrobenzoate has a molecular weight of 364.49 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dodecylamino)-3-nitrobenzoate is sourced from PubChem (CID 10883015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).