1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol

C21H19ClN2O3 — CID 24865344

IUPAC1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(NC(CC(O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H19ClN2O3/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27/h1-13,20-21,23,25H,14H2
InChIKeyDMOJJHAELRBCEX-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.53
Rot. Bonds7

About 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol

1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol (PubChem CID 24865344) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
PubChem CID24865344
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(NC(CC(O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H19ClN2O3/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27/h1-13,20-21,23,25H,14H2
InChIKeyDMOJJHAELRBCEX-UHFFFAOYSA-N
XLogP5.53
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.53
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

3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-nitroanilino)propan-1-ol
CID 132590823
(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol
CID 129396698
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
3-(4-bromoanilino)-3-(4-chlorophenyl)-1-phenylpropan-1-ol
CID 132593923
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(4-chlorophenyl)-3-(4-ethylanilino)-3-phenylpropan-1-ol
CID 132590791
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
CID 132592679
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol (CID 24865344) is 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol is O=[N+]([O-])c1ccc(NC(CC(O)c2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol?
The InChIKey is DMOJJHAELRBCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27/h1-13,20-21,23,25H,14H2.
What are the key properties of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol?
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol has a molecular weight of 382.85 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol is sourced from PubChem (CID 24865344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).