N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline

C14H14ClN3O2 — CID 116650602

IUPACN-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
SMILESCC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(N)cc1
InChIInChI=1S/C14H14ClN3O2/c1-9(10-2-5-12(16)6-3-10)17-13-8-11(15)4-7-14(13)18(19)20/h2-9,17H,16H2,1H3
InChIKeyXMSFHOFCNVXMDE-UHFFFAOYSA-N
MW291.74 g/mol
LogP4.00
Rot. Bonds4

About N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline

N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline (PubChem CID 116650602) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
PubChem CID116650602
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC NameN-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
SMILESCC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(N)cc1
InChIInChI=1S/C14H14ClN3O2/c1-9(10-2-5-12(16)6-3-10)17-13-8-11(15)4-7-14(13)18(19)20/h2-9,17H,16H2,1H3
InChIKeyXMSFHOFCNVXMDE-UHFFFAOYSA-N
XLogP4.00
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042
2-[1-(4-aminophenyl)ethylamino]-4-chlorobenzonitrile
CID 63081768
4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
CID 21327747
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline (CID 116650602) is N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline is CC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline?
The InChIKey is XMSFHOFCNVXMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-9(10-2-5-12(16)6-3-10)17-13-8-11(15)4-7-14(13)18(19)20/h2-9,17H,16H2,1H3.
What are the key properties of N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline?
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline has a molecular weight of 291.74 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline is sourced from PubChem (CID 116650602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).