2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide

C19H25Cl2IN4O5 — CID 158258939

IUPAC2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide
SMILESCCC/N=C/c1ccccc1[N+](=O)[O-].Cl.I.NCCCl.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O2.C7H5NO3.C2H6ClN.ClH.HI/c1-2-7-11-8-9-5-3-4-6-10(9)12(13)14;9-5-6-3-1-2-4-7(6)8(10)11;3-1-2-4;;/h3-6,8H,2,7H2,1H3;1-5H;1-2,4H2;2*1H/b11-8+;;;;
InChIKeySARUVOKNWGPTLM-VANXHXJPSA-N
MW587.24 g/mol
LogP5.05
Rot. Bonds7

About 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide

2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide (PubChem CID 158258939) has the molecular formula C19H25Cl2IN4O5 and a molecular weight of 587.24 g/mol. Its IUPAC name is 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide.

Molecular Properties

Compound Name2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide
PubChem CID158258939
Molecular FormulaC19H25Cl2IN4O5
Molecular Weight587.24 g/mol
Exact Mass586.02
IUPAC Name2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide
SMILESCCC/N=C/c1ccccc1[N+](=O)[O-].Cl.I.NCCCl.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O2.C7H5NO3.C2H6ClN.ClH.HI/c1-2-7-11-8-9-5-3-4-6-10(9)12(13)14;9-5-6-3-1-2-4-7(6)8(10)11;3-1-2-4;;/h3-6,8H,2,7H2,1H3;1-5H;1-2,4H2;2*1H/b11-8+;;;;
InChIKeySARUVOKNWGPTLM-VANXHXJPSA-N
XLogP5.05
TPSA141.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.24
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-6-(propyliminomethyl)phenol
CID 136693324
ethanol;2-nitrobenzaldehyde
CID 175129011
ethane;2-nitrobenzaldehyde
CID 91029364
sodium 2-nitrobenzaldehyde
CID 23669302
(2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol
CID 71542469
sodium 2-(propyliminomethyl)phenolate
CID 102119842
N-methyl-N-[(2-nitrophenyl)methylideneamino]methanamine
CID 78408891
2-methyl-N-[(2-nitrophenyl)methylideneamino]propan-2-amine;hydrochloride
CID 73242777
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
methanethione;methyl propanoate;2-nitrobenzaldehyde
CID 175428149
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952

Frequently Asked Questions

What is the IUPAC name of 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide?
The IUPAC name of 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide (CID 158258939) is 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide.
What is the SMILES notation for 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide?
The canonical SMILES for 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide is CCC/N=C/c1ccccc1[N+](=O)[O-].Cl.I.NCCCl.O=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide?
The InChIKey is SARUVOKNWGPTLM-VANXHXJPSA-N. The full InChI is InChI=1S/C10H12N2O2.C7H5NO3.C2H6ClN.ClH.HI/c1-2-7-11-8-9-5-3-4-6-10(9)12(13)14;9-5-6-3-1-2-4-7(6)8(10)11;3-1-2-4;;/h3-6,8H,2,7H2,1H3;1-5H;1-2,4H2;2*1H/b11-8+;;;;.
What are the key properties of 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide?
2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide has a molecular weight of 587.24 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide is sourced from PubChem (CID 158258939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).