N-(4-aminobutyl)-2-methyl-3-nitrobenzamide

C12H17N3O3 — CID 60895227

IUPACN-(4-aminobutyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCCCN)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-10(5-4-6-11(9)15(17)18)12(16)14-8-3-2-7-13/h4-6H,2-3,7-8,13H2,1H3,(H,14,16)
InChIKeyXZVAJPKAOQWKNW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.37
Rot. Bonds6

About N-(4-aminobutyl)-2-methyl-3-nitrobenzamide

N-(4-aminobutyl)-2-methyl-3-nitrobenzamide (PubChem CID 60895227) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-methyl-3-nitrobenzamide
PubChem CID60895227
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(4-aminobutyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCCCN)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-10(5-4-6-11(9)15(17)18)12(16)14-8-3-2-7-13/h4-6H,2-3,7-8,13H2,1H3,(H,14,16)
InChIKeyXZVAJPKAOQWKNW-UHFFFAOYSA-N
XLogP1.37
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
2-amino-3-nitro-N-octylbenzamide
CID 115936915
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
6-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]propyl]pyridine-3-carboxamide
CID 8990949
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(4-aminobutyl)-2-methyl-3-nitrobenzamide (CID 60895227) is N-(4-aminobutyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-aminobutyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(4-aminobutyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCCCN)cccc1[N+](=O)[O-].
What is the InChIKey of N-(4-aminobutyl)-2-methyl-3-nitrobenzamide?
The InChIKey is XZVAJPKAOQWKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-10(5-4-6-11(9)15(17)18)12(16)14-8-3-2-7-13/h4-6H,2-3,7-8,13H2,1H3,(H,14,16).
What are the key properties of N-(4-aminobutyl)-2-methyl-3-nitrobenzamide?
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide has a molecular weight of 251.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 60895227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).