4-[1-(4-chloro-2-nitroanilino)propyl]phenol

C15H15ClN2O3 — CID 43686336

IUPAC4-[1-(4-chloro-2-nitroanilino)propyl]phenol
SMILESCCC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-13(10-3-6-12(19)7-4-10)17-14-8-5-11(16)9-15(14)18(20)21/h3-9,13,17,19H,2H2,1H3
InChIKeyJCALXCDVIVWUJZ-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.52
Rot. Bonds5

About 4-[1-(4-chloro-2-nitroanilino)propyl]phenol

4-[1-(4-chloro-2-nitroanilino)propyl]phenol (PubChem CID 43686336) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-[1-(4-chloro-2-nitroanilino)propyl]phenol.

Molecular Properties

Compound Name4-[1-(4-chloro-2-nitroanilino)propyl]phenol
PubChem CID43686336
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-[1-(4-chloro-2-nitroanilino)propyl]phenol
SMILESCCC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-13(10-3-6-12(19)7-4-10)17-14-8-5-11(16)9-15(14)18(20)21/h3-9,13,17,19H,2H2,1H3
InChIKeyJCALXCDVIVWUJZ-UHFFFAOYSA-N
XLogP4.52
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.52
H-Bond Donors ≤ 52
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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Related Compounds

N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
CID 43792213
N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
CID 43719693
4-[1-(2-fluorophenyl)propylamino]-3-nitrophenol
CID 115994326
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
CID 43718385

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-2-nitroanilino)propyl]phenol?
The IUPAC name of 4-[1-(4-chloro-2-nitroanilino)propyl]phenol (CID 43686336) is 4-[1-(4-chloro-2-nitroanilino)propyl]phenol.
What is the SMILES notation for 4-[1-(4-chloro-2-nitroanilino)propyl]phenol?
The canonical SMILES for 4-[1-(4-chloro-2-nitroanilino)propyl]phenol is CCC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 4-[1-(4-chloro-2-nitroanilino)propyl]phenol?
The InChIKey is JCALXCDVIVWUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-13(10-3-6-12(19)7-4-10)17-14-8-5-11(16)9-15(14)18(20)21/h3-9,13,17,19H,2H2,1H3.
What are the key properties of 4-[1-(4-chloro-2-nitroanilino)propyl]phenol?
4-[1-(4-chloro-2-nitroanilino)propyl]phenol has a molecular weight of 306.75 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-2-nitroanilino)propyl]phenol is sourced from PubChem (CID 43686336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).