N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine

C19H22ClN3O4 — CID 119123103

IUPACN-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine
SMILESCN1CCOC(CNCc2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H22ClN3O4/c1-22-8-9-26-15(13-22)12-21-11-14-6-7-19(17(10-14)23(24)25)27-18-5-3-2-4-16(18)20/h2-7,10,15,21H,8-9,11-13H2,1H3
InChIKeyNXRAGTUWWYOEEE-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.46
Rot. Bonds7

About N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine

N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine (PubChem CID 119123103) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine
PubChem CID119123103
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC NameN-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine
SMILESCN1CCOC(CNCc2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H22ClN3O4/c1-22-8-9-26-15(13-22)12-21-11-14-6-7-19(17(10-14)23(24)25)27-18-5-3-2-4-16(18)20/h2-7,10,15,21H,8-9,11-13H2,1H3
InChIKeyNXRAGTUWWYOEEE-UHFFFAOYSA-N
XLogP3.46
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 79032915
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 78943139
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
2-[[2-(2-chlorophenoxy)phenyl]methyl]-4-methylmorpholine
CID 150616365
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 119123122
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 103350892
3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide
CID 119106711
N-[(3-methoxyphenyl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95334871
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 78954976
3-[[[(2S)-4-methylmorpholin-2-yl]methylamino]methyl]benzamide
CID 95329722
2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid
CID 120509485
(2R)-2-(2-chlorophenoxy)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]propanamide
CID 94815626

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine?
The IUPAC name of N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine (CID 119123103) is N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine.
What is the SMILES notation for N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine?
The canonical SMILES for N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine is CN1CCOC(CNCc2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine?
The InChIKey is NXRAGTUWWYOEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-22-8-9-26-15(13-22)12-21-11-14-6-7-19(17(10-14)23(24)25)27-18-5-3-2-4-16(18)20/h2-7,10,15,21H,8-9,11-13H2,1H3.
What are the key properties of N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine?
N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine has a molecular weight of 391.86 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine is sourced from PubChem (CID 119123103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).