N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline

C17H18ClN3O3 — CID 2870795

IUPACN-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c18-14-3-1-13(2-4-14)12-19-16-11-15(5-6-17(16)21(22)23)20-7-9-24-10-8-20/h1-6,11,19H,7-10,12H2
InChIKeyJLAGSAJCOLOLNL-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.70
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline

N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline (PubChem CID 2870795) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
PubChem CID2870795
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC NameN-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c18-14-3-1-13(2-4-14)12-19-16-11-15(5-6-17(16)21(22)23)20-7-9-24-10-8-20/h1-6,11,19H,7-10,12H2
InChIKeyJLAGSAJCOLOLNL-UHFFFAOYSA-N
XLogP3.70
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.70
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

N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2901535
N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline (CID 2870795) is N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline?
The InChIKey is JLAGSAJCOLOLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-14-3-1-13(2-4-14)12-19-16-11-15(5-6-17(16)21(22)23)20-7-9-24-10-8-20/h1-6,11,19H,7-10,12H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline?
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline has a molecular weight of 347.80 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline is sourced from PubChem (CID 2870795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).