methyl 3-(3-aminopropylamino)-4-nitrobenzoate

C11H15N3O4 — CID 67235731

IUPACmethyl 3-(3-aminopropylamino)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCCCN)c1
InChIInChI=1S/C11H15N3O4/c1-18-11(15)8-3-4-10(14(16)17)9(7-8)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyWMUILZVHZUHUNX-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.14
Rot. Bonds6

About methyl 3-(3-aminopropylamino)-4-nitrobenzoate

methyl 3-(3-aminopropylamino)-4-nitrobenzoate (PubChem CID 67235731) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 3-(3-aminopropylamino)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-aminopropylamino)-4-nitrobenzoate
PubChem CID67235731
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-(3-aminopropylamino)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCCCN)c1
InChIInChI=1S/C11H15N3O4/c1-18-11(15)8-3-4-10(14(16)17)9(7-8)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyWMUILZVHZUHUNX-UHFFFAOYSA-N
XLogP1.14
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
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 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropylamino)-4-nitrobenzoate?
The IUPAC name of methyl 3-(3-aminopropylamino)-4-nitrobenzoate (CID 67235731) is methyl 3-(3-aminopropylamino)-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-aminopropylamino)-4-nitrobenzoate?
The canonical SMILES for methyl 3-(3-aminopropylamino)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(NCCCN)c1.
What is the InChIKey of methyl 3-(3-aminopropylamino)-4-nitrobenzoate?
The InChIKey is WMUILZVHZUHUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-11(15)8-3-4-10(14(16)17)9(7-8)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of methyl 3-(3-aminopropylamino)-4-nitrobenzoate?
methyl 3-(3-aminopropylamino)-4-nitrobenzoate has a molecular weight of 253.26 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropylamino)-4-nitrobenzoate is sourced from PubChem (CID 67235731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).