3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide

C13H18ClN3O4 — CID 115642667

IUPAC3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4/c1-21-7-6-16-13(18)4-5-15-9-10-8-11(14)2-3-12(10)17(19)20/h2-3,8,15H,4-7,9H2,1H3,(H,16,18)
InChIKeyCIXMAKYOJALHPL-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.49
Rot. Bonds9

About 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide

3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide (PubChem CID 115642667) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide
PubChem CID115642667
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4/c1-21-7-6-16-13(18)4-5-15-9-10-8-11(14)2-3-12(10)17(19)20/h2-3,8,15H,4-7,9H2,1H3,(H,16,18)
InChIKeyCIXMAKYOJALHPL-UHFFFAOYSA-N
XLogP1.49
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 82944004
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
2-[(5-chloro-2-hydroxyphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 113229720
3-chloro-4-[[[3-(2-methoxyethylamino)-3-oxopropyl]amino]methyl]benzamide
CID 102665027
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
3-[(3-fluoro-2-hydroxyphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115972838
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide (CID 115642667) is 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide?
The InChIKey is CIXMAKYOJALHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-21-7-6-16-13(18)4-5-15-9-10-8-11(14)2-3-12(10)17(19)20/h2-3,8,15H,4-7,9H2,1H3,(H,16,18).
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide?
3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide has a molecular weight of 315.76 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 115642667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).