2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride

C14H18ClN5O2 — CID 22662399

IUPAC2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
SMILESCC(Nc1ccc(N)cc1[N+](=O)[O-])c1cc(N)ccc1N.Cl
InChIInChI=1S/C14H17N5O2.ClH/c1-8(11-6-9(15)2-4-12(11)17)18-13-5-3-10(16)7-14(13)19(20)21;/h2-8,18H,15-17H2,1H3;1H
InChIKeyYVQSYKPVNOQFNI-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.94
Rot. Bonds4

About 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride

2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride (PubChem CID 22662399) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
PubChem CID22662399
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Name2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
SMILESCC(Nc1ccc(N)cc1[N+](=O)[O-])c1cc(N)ccc1N.Cl
InChIInChI=1S/C14H17N5O2.ClH/c1-8(11-6-9(15)2-4-12(11)17)18-13-5-3-10(16)7-14(13)19(20)21;/h2-8,18H,15-17H2,1H3;1H
InChIKeyYVQSYKPVNOQFNI-UHFFFAOYSA-N
XLogP2.94
TPSA133.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662352
2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662253
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The IUPAC name of 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride (CID 22662399) is 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride.
What is the SMILES notation for 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The canonical SMILES for 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride is CC(Nc1ccc(N)cc1[N+](=O)[O-])c1cc(N)ccc1N.Cl.
What is the InChIKey of 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
The InChIKey is YVQSYKPVNOQFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2.ClH/c1-8(11-6-9(15)2-4-12(11)17)18-13-5-3-10(16)7-14(13)19(20)21;/h2-8,18H,15-17H2,1H3;1H.
What are the key properties of 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride?
2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride has a molecular weight of 323.78 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 22662399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).