1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine

C8H11ClN4O2 — CID 19827449

IUPAC1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
SMILESNCCNc1cc([N+](=O)[O-])c(N)cc1Cl
InChIInChI=1S/C8H11ClN4O2/c9-5-3-6(11)8(13(14)15)4-7(5)12-2-1-10/h3-4,12H,1-2,10-11H2
InChIKeyWMNLTBZHFMVQHM-UHFFFAOYSA-N
MW230.66 g/mol
LogP1.20
Rot. Bonds4

About 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine

1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine (PubChem CID 19827449) has the molecular formula C8H11ClN4O2 and a molecular weight of 230.66 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
PubChem CID19827449
Molecular FormulaC8H11ClN4O2
Molecular Weight230.66 g/mol
Exact Mass230.06
IUPAC Name1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
SMILESNCCNc1cc([N+](=O)[O-])c(N)cc1Cl
InChIInChI=1S/C8H11ClN4O2/c9-5-3-6(11)8(13(14)15)4-7(5)12-2-1-10/h3-4,12H,1-2,10-11H2
InChIKeyWMNLTBZHFMVQHM-UHFFFAOYSA-N
XLogP1.20
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.66
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide
CID 18413394
3-(2-aminoethylamino)-4-nitrophenol
CID 18984056
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-(4-amino-2-chloro-5-nitrophenyl)propanal
CID 58500827
4-chloro-2-nitroaniline
CID 6979
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine (CID 19827449) is 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine is NCCNc1cc([N+](=O)[O-])c(N)cc1Cl.
What is the InChIKey of 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine?
The InChIKey is WMNLTBZHFMVQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O2/c9-5-3-6(11)8(13(14)15)4-7(5)12-2-1-10/h3-4,12H,1-2,10-11H2.
What are the key properties of 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine?
1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine has a molecular weight of 230.66 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 19827449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).