2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride

C19H20ClN3O4 — CID 19829514

IUPAC2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCNCc1ccccc1
InChIInChI=1S/C19H19N3O4.ClH/c23-18-16-9-8-15(22(25)26)12-17(16)19(24)21(18)11-5-4-10-20-13-14-6-2-1-3-7-14;/h1-3,6-9,12,20H,4-5,10-11,13H2;1H
InChIKeyLGVTXTUMAJZGDO-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.18
Rot. Bonds8

About 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride

2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride (PubChem CID 19829514) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride
PubChem CID19829514
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCNCc1ccccc1
InChIInChI=1S/C19H19N3O4.ClH/c23-18-16-9-8-15(22(25)26)12-17(16)19(24)21(18)11-5-4-10-20-13-14-6-2-1-3-7-14;/h1-3,6-9,12,20H,4-5,10-11,13H2;1H
InChIKeyLGVTXTUMAJZGDO-UHFFFAOYSA-N
XLogP3.18
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
CID 14985666
2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione
CID 119128857
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108890185
3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
CID 108745385
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890382
1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890272
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride (CID 19829514) is 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCNCc1ccccc1.
What is the InChIKey of 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride?
The InChIKey is LGVTXTUMAJZGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4.ClH/c23-18-16-9-8-15(22(25)26)12-17(16)19(24)21(18)11-5-4-10-20-13-14-6-2-1-3-7-14;/h1-3,6-9,12,20H,4-5,10-11,13H2;1H.
What are the key properties of 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride?
2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride has a molecular weight of 389.84 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 19829514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).