N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride

C12H18ClN3O4 — CID 119407258

IUPACN-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
SMILESCl.NCCCNC(=O)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4.ClH/c13-7-3-8-14-12(16)6-9-19-11-5-2-1-4-10(11)15(17)18;/h1-2,4-5H,3,6-9,13H2,(H,14,16);1H
InChIKeyHKWFGJCQEPZGFN-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.25
Rot. Bonds8

About N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride

N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride (PubChem CID 119407258) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
PubChem CID119407258
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC NameN-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
SMILESCl.NCCCNC(=O)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4.ClH/c13-7-3-8-14-12(16)6-9-19-11-5-2-1-4-10(11)15(17)18;/h1-2,4-5H,3,6-9,13H2,(H,14,16);1H
InChIKeyHKWFGJCQEPZGFN-UHFFFAOYSA-N
XLogP1.25
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.25
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-(2-aminoethyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119384068
N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119406880
N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119502504
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929
N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide
CID 84553927
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide
CID 119620500
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide
CID 106843022

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride (CID 119407258) is N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride is Cl.NCCCNC(=O)CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride?
The InChIKey is HKWFGJCQEPZGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4.ClH/c13-7-3-8-14-12(16)6-9-19-11-5-2-1-4-10(11)15(17)18;/h1-2,4-5H,3,6-9,13H2,(H,14,16);1H.
What are the key properties of N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride?
N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride has a molecular weight of 303.75 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride is sourced from PubChem (CID 119407258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).