N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride

C12H17Cl2N3O4 — CID 119406880

IUPACN-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
SMILESCl.NCCCNC(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O4.ClH/c13-9-2-3-11(10(8-9)16(18)19)20-7-4-12(17)15-6-1-5-14;/h2-3,8H,1,4-7,14H2,(H,15,17);1H
InChIKeyZFWKLAJCLCGMJT-UHFFFAOYSA-N
MW338.19 g/mol
LogP1.90
Rot. Bonds8

About N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride

N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride (PubChem CID 119406880) has the molecular formula C12H17Cl2N3O4 and a molecular weight of 338.19 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
PubChem CID119406880
Molecular FormulaC12H17Cl2N3O4
Molecular Weight338.19 g/mol
Exact Mass337.06
IUPAC NameN-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
SMILESCl.NCCCNC(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O4.ClH/c13-9-2-3-11(10(8-9)16(18)19)20-7-4-12(17)15-6-1-5-14;/h2-3,8H,1,4-7,14H2,(H,15,17);1H
InChIKeyZFWKLAJCLCGMJT-UHFFFAOYSA-N
XLogP1.90
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 51.90
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-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119407258
N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide
CID 119995399
N-(2-aminoethyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119384068
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119574074
3-(4-chloro-2-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120943628
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide
CID 119583214
3-(4-chloro-2-nitrophenoxy)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119426675
N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide
CID 27457451

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride (CID 119406880) is N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride is Cl.NCCCNC(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride?
The InChIKey is ZFWKLAJCLCGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4.ClH/c13-9-2-3-11(10(8-9)16(18)19)20-7-4-12(17)15-6-1-5-14;/h2-3,8H,1,4-7,14H2,(H,15,17);1H.
What are the key properties of N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride?
N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride has a molecular weight of 338.19 g/mol, XLogP of 1.90, 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-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride is sourced from PubChem (CID 119406880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).