N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide

C14H20ClN3O3 — CID 81487192

IUPACN-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
SMILESCC(C)C(N)CCN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-9(2)12(16)6-7-17(3)14(19)11-8-10(15)4-5-13(11)18(20)21/h4-5,8-9,12H,6-7,16H2,1-3H3
InChIKeyMLHNCQVTTLOZBY-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.69
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide

N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide (PubChem CID 81487192) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
PubChem CID81487192
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC NameN-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
SMILESCC(C)C(N)CCN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-9(2)12(16)6-7-17(3)14(19)11-8-10(15)4-5-13(11)18(20)21/h4-5,8-9,12H,6-7,16H2,1-3H3
InChIKeyMLHNCQVTTLOZBY-UHFFFAOYSA-N
XLogP2.69
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119659936
N-(3-amino-4-methylpentyl)-5-methoxy-N-methyl-2-nitrobenzamide;hydrochloride
CID 119657897
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
N-(3-amino-4-methylpentyl)-N,2-dimethyl-6-nitrobenzamide
CID 115317493
N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119659634
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
N-(3-amino-4-methylpentyl)-2,5-difluoro-N-methylbenzamide;hydrochloride
CID 119658393
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide (CID 81487192) is N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide is CC(C)C(N)CCN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide?
The InChIKey is MLHNCQVTTLOZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-9(2)12(16)6-7-17(3)14(19)11-8-10(15)4-5-13(11)18(20)21/h4-5,8-9,12H,6-7,16H2,1-3H3.
What are the key properties of N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide?
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide has a molecular weight of 313.79 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 81487192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).