3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride

C13H20ClN3O3 — CID 119320505

IUPAC3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3.ClH/c14-9-8-13(17)15-10-2-1-3-11-4-6-12(7-5-11)16(18)19;/h4-7H,1-3,8-10,14H2,(H,15,17);1H
InChIKeyMODUKUUUJUBZKM-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.80
Rot. Bonds8

About 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride

3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride (PubChem CID 119320505) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
PubChem CID119320505
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3.ClH/c14-9-8-13(17)15-10-2-1-3-11-4-6-12(7-5-11)16(18)19;/h4-7H,1-3,8-10,14H2,(H,15,17);1H
InChIKeyMODUKUUUJUBZKM-UHFFFAOYSA-N
XLogP1.80
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289
4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
CID 119320517
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
2,2-dimethyl-4-[4-(4-nitrophenyl)butylamino]-4-oxobutanoic acid
CID 119137649
N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
3-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119305416
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride (CID 119320505) is 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride is Cl.NCCC(=O)NCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride?
The InChIKey is MODUKUUUJUBZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c14-9-8-13(17)15-10-2-1-3-11-4-6-12(7-5-11)16(18)19;/h4-7H,1-3,8-10,14H2,(H,15,17);1H.
What are the key properties of 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride?
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride is sourced from PubChem (CID 119320505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).