5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline

C18H21N3O3 — CID 7099647

IUPAC5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
SMILESC[C@@H](Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-14(15-5-3-2-4-6-15)19-17-13-16(7-8-18(17)21(22)23)20-9-11-24-12-10-20/h2-8,13-14,19H,9-12H2,1H3/t14-/m1/s1
InChIKeyJNJQPGQRNYZXRG-CQSZACIVSA-N
MW327.38 g/mol
LogP3.60
Rot. Bonds5

About 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline

5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline (PubChem CID 7099647) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline.

Molecular Properties

Compound Name5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
PubChem CID7099647
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
SMILESC[C@@H](Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-14(15-5-3-2-4-6-15)19-17-13-16(7-8-18(17)21(22)23)20-9-11-24-12-10-20/h2-8,13-14,19H,9-12H2,1H3/t14-/m1/s1
InChIKeyJNJQPGQRNYZXRG-CQSZACIVSA-N
XLogP3.60
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
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
N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline
CID 2870859
[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
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 3285063
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
(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 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The IUPAC name of 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline (CID 7099647) is 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline.
What is the SMILES notation for 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The canonical SMILES for 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline is C[C@@H](Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The InChIKey is JNJQPGQRNYZXRG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14(15-5-3-2-4-6-15)19-17-13-16(7-8-18(17)21(22)23)20-9-11-24-12-10-20/h2-8,13-14,19H,9-12H2,1H3/t14-/m1/s1.
What are the key properties of 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline?
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline has a molecular weight of 327.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline is sourced from PubChem (CID 7099647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).