N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline

C18H20BrN3O2 — CID 2870859

IUPACN-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline
SMILESCC(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O2/c1-13(14-4-6-15(19)7-5-14)20-17-12-16(21-10-2-3-11-21)8-9-18(17)22(23)24/h4-9,12-13,20H,2-3,10-11H2,1H3
InChIKeyGZLYXCMFOOAGMW-UHFFFAOYSA-N
MW390.28 g/mol
LogP5.13
Rot. Bonds5

About N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline

N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline (PubChem CID 2870859) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline
PubChem CID2870859
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline
SMILESCC(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O2/c1-13(14-4-6-15(19)7-5-14)20-17-12-16(21-10-2-3-11-21)8-9-18(17)22(23)24/h4-9,12-13,20H,2-3,10-11H2,1H3
InChIKeyGZLYXCMFOOAGMW-UHFFFAOYSA-N
XLogP5.13
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.13
H-Bond Donors ≤ 51
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

5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906354
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 41186685
5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 40994648

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline (CID 2870859) is N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline is CC(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline?
The InChIKey is GZLYXCMFOOAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-13(14-4-6-15(19)7-5-14)20-17-12-16(21-10-2-3-11-21)8-9-18(17)22(23)24/h4-9,12-13,20H,2-3,10-11H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline?
N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline has a molecular weight of 390.28 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline is sourced from PubChem (CID 2870859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).