N-(2-chloro-1-phenylethyl)-4-nitroaniline

C14H13ClN2O2 — CID 139605440

IUPACN-(2-chloro-1-phenylethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC(CCl)c2ccccc2)cc1
InChIInChI=1S/C14H13ClN2O2/c15-10-14(11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(18)19/h1-9,14,16H,10H2
InChIKeyUBZLCQYNIYWDIL-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.99
Rot. Bonds5

About N-(2-chloro-1-phenylethyl)-4-nitroaniline

N-(2-chloro-1-phenylethyl)-4-nitroaniline (PubChem CID 139605440) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-4-nitroaniline
PubChem CID139605440
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC NameN-(2-chloro-1-phenylethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC(CCl)c2ccccc2)cc1
InChIInChI=1S/C14H13ClN2O2/c15-10-14(11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(18)19/h1-9,14,16H,10H2
InChIKeyUBZLCQYNIYWDIL-UHFFFAOYSA-N
XLogP3.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
CID 133453604
1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
CID 24865345
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline
CID 139605451

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-4-nitroaniline?
The IUPAC name of N-(2-chloro-1-phenylethyl)-4-nitroaniline (CID 139605440) is N-(2-chloro-1-phenylethyl)-4-nitroaniline.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-4-nitroaniline?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NC(CCl)c2ccccc2)cc1.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-4-nitroaniline?
The InChIKey is UBZLCQYNIYWDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-10-14(11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(18)19/h1-9,14,16H,10H2.
What are the key properties of N-(2-chloro-1-phenylethyl)-4-nitroaniline?
N-(2-chloro-1-phenylethyl)-4-nitroaniline has a molecular weight of 276.72 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-4-nitroaniline is sourced from PubChem (CID 139605440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).