N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide

C12H17N3O4 — CID 104783869

IUPACN-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N(C)CCCN
InChIInChI=1S/C12H17N3O4/c1-14(7-3-6-13)12(16)10-5-4-9(15(17)18)8-11(10)19-2/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyXCUJGPOURCENLJ-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.02
Rot. Bonds6

About N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide

N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide (PubChem CID 104783869) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
PubChem CID104783869
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC NameN-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N(C)CCCN
InChIInChI=1S/C12H17N3O4/c1-14(7-3-6-13)12(16)10-5-4-9(15(17)18)8-11(10)19-2/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyXCUJGPOURCENLJ-UHFFFAOYSA-N
XLogP1.02
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783706
N-(2-bromopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 113452723
N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
CID 62682941
N-(2-amino-1-cyclopropylethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 116651849
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide
CID 104784742
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
2-methoxy-4-nitrobenzoate
CID 6995516
N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783836
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N,2-dimethoxy-4-nitrobenzamide
CID 44632214

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide?
The IUPAC name of N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide (CID 104783869) is N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)N(C)CCCN.
What is the InChIKey of N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide?
The InChIKey is XCUJGPOURCENLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(7-3-6-13)12(16)10-5-4-9(15(17)18)8-11(10)19-2/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide?
N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide has a molecular weight of 267.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 104783869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).