N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide

C13H17Cl2N3O3 — CID 107191964

IUPACN-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
SMILESCCC(CC)(CN)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2N3O3/c1-3-13(4-2,7-16)17-12(19)9-5-8(18(20)21)6-10(14)11(9)15/h5-6H,3-4,7,16H2,1-2H3,(H,17,19)
InChIKeyJKTSMMJPVFXUGF-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.15
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide

N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide (PubChem CID 107191964) has the molecular formula C13H17Cl2N3O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
PubChem CID107191964
Molecular FormulaC13H17Cl2N3O3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
SMILESCCC(CC)(CN)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2N3O3/c1-3-13(4-2,7-16)17-12(19)9-5-8(18(20)21)6-10(14)11(9)15/h5-6H,3-4,7,16H2,1-2H3,(H,17,19)
InChIKeyJKTSMMJPVFXUGF-UHFFFAOYSA-N
XLogP3.15
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.15
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

2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
CID 119572047
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
CID 107186409
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide (CID 107191964) is N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide is CCC(CC)(CN)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide?
The InChIKey is JKTSMMJPVFXUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O3/c1-3-13(4-2,7-16)17-12(19)9-5-8(18(20)21)6-10(14)11(9)15/h5-6H,3-4,7,16H2,1-2H3,(H,17,19).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide?
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide has a molecular weight of 334.20 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide is sourced from PubChem (CID 107191964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).