N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine

C21H26ClN3O5 — CID 66537283

IUPACN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
SMILESCOc1cc(CNCCN2CCOCC2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26ClN3O5/c1-28-20-12-17(14-23-6-7-24-8-10-29-11-9-24)19(22)13-21(20)30-15-16-2-4-18(5-3-16)25(26)27/h2-5,12-13,23H,6-11,14-15H2,1H3
InChIKeyTYRYLEPQCSDKHC-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.26
Rot. Bonds10

About N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine

N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine (PubChem CID 66537283) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
PubChem CID66537283
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC NameN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
SMILESCOc1cc(CNCCN2CCOCC2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26ClN3O5/c1-28-20-12-17(14-23-6-7-24-8-10-29-11-9-24)19(22)13-21(20)30-15-16-2-4-18(5-3-16)25(26)27/h2-5,12-13,23H,6-11,14-15H2,1H3
InChIKeyTYRYLEPQCSDKHC-UHFFFAOYSA-N
XLogP3.26
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
CID 66537718
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529955
N-[(2-methoxy-5-nitrophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43212568
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine
CID 66537734
4-[3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]propyl]morpholine
CID 170869301
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537261
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66537536
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294256
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66531518
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 66538009
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 66531573
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538087

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine?
The IUPAC name of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine (CID 66537283) is N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine.
What is the SMILES notation for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine?
The canonical SMILES for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine is COc1cc(CNCCN2CCOCC2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine?
The InChIKey is TYRYLEPQCSDKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5/c1-28-20-12-17(14-23-6-7-24-8-10-29-11-9-24)19(22)13-21(20)30-15-16-2-4-18(5-3-16)25(26)27/h2-5,12-13,23H,6-11,14-15H2,1H3.
What are the key properties of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine?
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine has a molecular weight of 435.91 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 66537283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).