2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide

C13H18ClN3O4 — CID 107201050

IUPAC2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
SMILESCN(CCCCCO)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C13H18ClN3O4/c1-16(5-3-2-4-6-18)13(19)10-7-9(17(20)21)8-11(14)12(10)15/h7-8,18H,2-6,15H2,1H3
InChIKeyTYJNLLBQLQWVJE-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.07
Rot. Bonds7

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

2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide (PubChem CID 107201050) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
PubChem CID107201050
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
SMILESCN(CCCCCO)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C13H18ClN3O4/c1-16(5-3-2-4-6-18)13(19)10-7-9(17(20)21)8-11(14)12(10)15/h7-8,18H,2-6,15H2,1H3
InChIKeyTYJNLLBQLQWVJE-UHFFFAOYSA-N
XLogP2.07
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide
CID 107201138
N-(5-hydroxypentyl)-N-methyl-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 107202696
2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide
CID 107200395
2-amino-3-chloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107200357
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
CID 107202351
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-amino-N-(5-hydroxypentyl)-N,5-dimethylbenzamide
CID 107197361
2,4-dichloro-5-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107202624

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide (CID 107201050) is 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide is CN(CCCCCO)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N.
What is the InChIKey of 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide?
The InChIKey is TYJNLLBQLQWVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-16(5-3-2-4-6-18)13(19)10-7-9(17(20)21)8-11(14)12(10)15/h7-8,18H,2-6,15H2,1H3.
What are the key properties of 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide?
2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide has a molecular weight of 315.76 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 107201050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).