N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline

C19H15ClN2O2 — CID 12000204

IUPACN-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClN2O2/c20-16-8-6-15(7-9-16)19(14-4-2-1-3-5-14)21-17-10-12-18(13-11-17)22(23)24/h1-13,19,21H
InChIKeyQUERBGWIFRKQOM-UHFFFAOYSA-N
MW338.79 g/mol
LogP5.45
Rot. Bonds5

About N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline

N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline (PubChem CID 12000204) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
PubChem CID12000204
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC NameN-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClN2O2/c20-16-8-6-15(7-9-16)19(14-4-2-1-3-5-14)21-17-10-12-18(13-11-17)22(23)24/h1-13,19,21H
InChIKeyQUERBGWIFRKQOM-UHFFFAOYSA-N
XLogP5.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.79
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
CID 70381437
CID 70381437
1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
CID 24865345
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-nitroanilino)propan-1-ol
CID 132590823

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline (CID 12000204) is N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline?
The InChIKey is QUERBGWIFRKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c20-16-8-6-15(7-9-16)19(14-4-2-1-3-5-14)21-17-10-12-18(13-11-17)22(23)24/h1-13,19,21H.
What are the key properties of N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline?
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline has a molecular weight of 338.79 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline is sourced from PubChem (CID 12000204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).