methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate

C18H21N3O4 — CID 14879828

IUPACmethyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1NCC(C)NCc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-13(19-12-14-7-4-3-5-8-14)11-20-17-15(18(22)25-2)9-6-10-16(17)21(23)24/h3-10,13,19-20H,11-12H2,1-2H3
InChIKeySDLNRGMTSDWYEQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.97
Rot. Bonds8

About methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate

methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate (PubChem CID 14879828) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate
PubChem CID14879828
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1NCC(C)NCc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-13(19-12-14-7-4-3-5-8-14)11-20-17-15(18(22)25-2)9-6-10-16(17)21(23)24/h3-10,13,19-20H,11-12H2,1-2H3
InChIKeySDLNRGMTSDWYEQ-UHFFFAOYSA-N
XLogP2.97
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
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

3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid
CID 147137405
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate?
The IUPAC name of methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate (CID 14879828) is methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1NCC(C)NCc1ccccc1.
What is the InChIKey of methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate?
The InChIKey is SDLNRGMTSDWYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13(19-12-14-7-4-3-5-8-14)11-20-17-15(18(22)25-2)9-6-10-16(17)21(23)24/h3-10,13,19-20H,11-12H2,1-2H3.
What are the key properties of methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate?
methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate has a molecular weight of 343.38 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate is sourced from PubChem (CID 14879828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).