N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride

C14H21ClFN3O3 — CID 119659936

IUPACN-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20FN3O3.ClH/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;1H
InChIKeyYWOZRBAKIRZYRX-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.60
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride

N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride (PubChem CID 119659936) has the molecular formula C14H21ClFN3O3 and a molecular weight of 333.79 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
PubChem CID119659936
Molecular FormulaC14H21ClFN3O3
Molecular Weight333.79 g/mol
Exact Mass333.13
IUPAC NameN-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20FN3O3.ClH/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;1H
InChIKeyYWOZRBAKIRZYRX-UHFFFAOYSA-N
XLogP2.60
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.60
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

N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192
N-(3-amino-4-methylpentyl)-5-methoxy-N-methyl-2-nitrobenzamide;hydrochloride
CID 119657897
N-(3-amino-4-methylpentyl)-2,5-difluoro-N-methylbenzamide;hydrochloride
CID 119658393
N-[(3S)-3-amino-4-methylpentyl]-6-fluoro-N-methylnaphthalene-1-carboxamide;hydrochloride
CID 170898691
N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119659634
N-(3-amino-4-methylpentyl)-4-fluoro-N-methylbenzamide
CID 81484690
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
N-(3-amino-4-methylpentyl)-N,2-dimethyl-6-nitrobenzamide
CID 115317493
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-3-amine
CID 43443720

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride (CID 119659936) is N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride is CC(C)C(N)CCN(C)C(=O)c1cc(F)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride?
The InChIKey is YWOZRBAKIRZYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3.ClH/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;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride?
N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride has a molecular weight of 333.79 g/mol, XLogP of 2.60, 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-fluoro-N-methyl-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119659936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).