methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate

C17H19N3O4 — CID 36575420

IUPACmethyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(N(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-19(2)14-7-4-12(5-8-14)11-18-13-6-9-16(20(22)23)15(10-13)17(21)24-3/h4-10,18H,11H2,1-3H3
InChIKeyKYUACPZEVHAWCG-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.06
Rot. Bonds6

About methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate

methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate (PubChem CID 36575420) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
PubChem CID36575420
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(N(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-19(2)14-7-4-12(5-8-14)11-18-13-6-9-16(20(22)23)15(10-13)17(21)24-3/h4-10,18H,11H2,1-3H3
InChIKeyKYUACPZEVHAWCG-UHFFFAOYSA-N
XLogP3.06
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
CID 60505443
methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate
CID 133439107
ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
CID 133373967
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 60570012
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate
CID 134017948
methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
CID 36523126

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate (CID 36575420) is methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate is COC(=O)c1cc(NCc2ccc(N(C)C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate?
The InChIKey is KYUACPZEVHAWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-19(2)14-7-4-12(5-8-14)11-18-13-6-9-16(20(22)23)15(10-13)17(21)24-3/h4-10,18H,11H2,1-3H3.
What are the key properties of methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate?
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate has a molecular weight of 329.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate is sourced from PubChem (CID 36575420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).