N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride

C12H19Cl2N3O2 — CID 2829604

IUPACN-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride
SMILESCCN(CC)CCNc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H18ClN3O2.ClH/c1-3-15(4-2)8-7-14-11-6-5-10(13)9-12(11)16(17)18;/h5-6,9,14H,3-4,7-8H2,1-2H3;1H
InChIKeyOJJMVFZVATXOGL-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.42
Rot. Bonds7

About N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride

N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride (PubChem CID 2829604) has the molecular formula C12H19Cl2N3O2 and a molecular weight of 308.21 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride
PubChem CID2829604
Molecular FormulaC12H19Cl2N3O2
Molecular Weight308.21 g/mol
Exact Mass307.09
IUPAC NameN-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride
SMILESCCN(CC)CCNc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H18ClN3O2.ClH/c1-3-15(4-2)8-7-14-11-6-5-10(13)9-12(11)16(17)18;/h5-6,9,14H,3-4,7-8H2,1-2H3;1H
InChIKeyOJJMVFZVATXOGL-UHFFFAOYSA-N
XLogP3.42
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride (CID 2829604) is N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride is CCN(CC)CCNc1ccc(Cl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride?
The InChIKey is OJJMVFZVATXOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2.ClH/c1-3-15(4-2)8-7-14-11-6-5-10(13)9-12(11)16(17)18;/h5-6,9,14H,3-4,7-8H2,1-2H3;1H.
What are the key properties of N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride?
N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride has a molecular weight of 308.21 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 2829604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).