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

5-chloro-3-nitro-2-phenylmethoxyphenol;ethane
CID 143239378
3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane
CID 144892144
N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline
CID 3356129
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666777
1-ethyl-2-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)imidazole
CID 110535624
N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 68840966
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
1-(5-chloro-2-nitrophenyl)-2-methoxy-4-phenylmethoxybenzene
CID 24750091

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).