3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide

C15H21N3O3 — CID 115548879

IUPAC3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide
SMILESCC(C)CCN(C(=O)c1cccc(N)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H21N3O3/c1-10(2)8-9-17(11-6-7-11)15(19)12-4-3-5-13(16)14(12)18(20)21/h3-5,10-11H,6-9,16H2,1-2H3
InChIKeyXKNBSTQVDDWZDX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.83
Rot. Bonds6

About 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide

3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide (PubChem CID 115548879) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide
PubChem CID115548879
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide
SMILESCC(C)CCN(C(=O)c1cccc(N)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H21N3O3/c1-10(2)8-9-17(11-6-7-11)15(19)12-4-3-5-13(16)14(12)18(20)21/h3-5,10-11H,6-9,16H2,1-2H3
InChIKeyXKNBSTQVDDWZDX-UHFFFAOYSA-N
XLogP2.83
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-cyclopropyl-2-hydroxy-N-(3-methylbutyl)benzamide
CID 113224066
3-amino-N,N-bis(cyclopropylmethyl)-2-nitrobenzamide
CID 115549135
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 60732997
2-amino-N-cyclopropyl-N-(3-methylbutyl)-5-nitropyridine-3-carboxamide
CID 104593364
N-cyclopropyl-2,6-dihydroxy-N-(3-methylbutyl)benzamide
CID 107689256
3-amino-N-ethyl-N-(2-ethylbutyl)-2-nitrobenzamide
CID 115548734
N-cyclopropyl-2-hydrazinyl-5-methyl-N-(3-methylbutyl)benzamide
CID 78991041
6-amino-N-cyclopropyl-N-(3-methylbutyl)pyridine-2-carboxamide;hydrochloride
CID 119999003
2-amino-N-cyclopropyl-5-methoxy-N-(3-methylbutyl)benzamide
CID 61105374
3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
CID 115548590
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide (CID 115548879) is 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide is CC(C)CCN(C(=O)c1cccc(N)c1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide?
The InChIKey is XKNBSTQVDDWZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(2)8-9-17(11-6-7-11)15(19)12-4-3-5-13(16)14(12)18(20)21/h3-5,10-11H,6-9,16H2,1-2H3.
What are the key properties of 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide?
3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide is sourced from PubChem (CID 115548879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).