N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine

C19H23ClN2O4 — CID 58657510

IUPACN-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine
SMILESCCCN(C)CCOc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C19H23ClN2O4/c1-3-9-21(2)10-11-25-18-13-16(20)12-17(22(23)24)19(18)26-14-15-7-5-4-6-8-15/h4-8,12-13H,3,9-11,14H2,1-2H3
InChIKeyHAXLYKVUPZTWBY-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.55
Rot. Bonds10

About N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine

N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine (PubChem CID 58657510) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine
PubChem CID58657510
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC NameN-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine
SMILESCCCN(C)CCOc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C19H23ClN2O4/c1-3-9-21(2)10-11-25-18-13-16(20)12-17(22(23)24)19(18)26-14-15-7-5-4-6-8-15/h4-8,12-13H,3,9-11,14H2,1-2H3
InChIKeyHAXLYKVUPZTWBY-UHFFFAOYSA-N
XLogP4.55
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.55
H-Bond Donors ≤ 50
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-[2-(2-methoxy-6-nitrophenoxy)ethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 52942152
4-(4-Chloro-benzyl)-2-(2-methoxy-5-nitro-phenoxymethyl)-morpholine
CID 11417962
4-(4-Chloro-benzyl)-2-(2-methoxy-5-nitro-phenoxymethyl)-[1,4]oxazepane
CID 11407122
N-(2-(Benzyloxy)-5-chloro-3-methoxyphenyl)-N-hydroxyacetamide
CID 374698
N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine
CID 58657558
3-(4-Chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline
CID 3024306
2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine
CID 34721910
N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline
CID 4189455
1-Benzyl-4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
CID 19375619
4-Chloro-2-nitro-6-phenylmethoxyphenol
CID 21852291
(2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane
CID 57124040
1-(2-allyloxy-3-nitro-phenoxy)-3-(N-benzyl-tert.-butylamino)-2-propanol
CID 57231052

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The IUPAC name of N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine (CID 58657510) is N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine is CCCN(C)CCOc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The InChIKey is HAXLYKVUPZTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-3-9-21(2)10-11-25-18-13-16(20)12-17(22(23)24)19(18)26-14-15-7-5-4-6-8-15/h4-8,12-13H,3,9-11,14H2,1-2H3.
What are the key properties of N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine?
N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine has a molecular weight of 378.86 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 58657510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).