N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride

C13H19Cl2N3O3 — CID 119666314

IUPACN-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
SMILESCCCCC(CN)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18ClN3O3.ClH/c1-2-3-5-9(8-15)16-13(18)10-6-4-7-11(14)12(10)17(19)20;/h4,6-7,9H,2-3,5,8,15H2,1H3,(H,16,18);1H
InChIKeyMXULPCGSXUMSAK-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.92
Rot. Bonds7

About N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride

N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride (PubChem CID 119666314) has the molecular formula C13H19Cl2N3O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
PubChem CID119666314
Molecular FormulaC13H19Cl2N3O3
Molecular Weight336.22 g/mol
Exact Mass335.08
IUPAC NameN-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
SMILESCCCCC(CN)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18ClN3O3.ClH/c1-2-3-5-9(8-15)16-13(18)10-6-4-7-11(14)12(10)17(19)20;/h4,6-7,9H,2-3,5,8,15H2,1H3,(H,16,18);1H
InChIKeyMXULPCGSXUMSAK-UHFFFAOYSA-N
XLogP2.92
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

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CID 80696935
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
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N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
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N-(1-aminohexan-2-yl)-2-methyl-4-nitrobenzamide;hydrochloride
CID 119667141
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
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3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide
CID 119614636
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
N-(1-aminopentan-2-yl)-3-chloro-2-methylbenzamide
CID 107098204
2-amino-N-(1-aminohexan-2-yl)benzamide
CID 122080973
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride (CID 119666314) is N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride is CCCCC(CN)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride?
The InChIKey is MXULPCGSXUMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3.ClH/c1-2-3-5-9(8-15)16-13(18)10-6-4-7-11(14)12(10)17(19)20;/h4,6-7,9H,2-3,5,8,15H2,1H3,(H,16,18);1H.
What are the key properties of N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride?
N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride has a molecular weight of 336.22 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119666314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).