4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride

C11H16ClN3O3 — CID 119280318

IUPAC4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3.ClH/c12-7-3-6-11(15)13-8-9-4-1-2-5-10(9)14(16)17;/h1-2,4-5H,3,6-8,12H2,(H,13,15);1H
InChIKeyDNBYSKUAGROFGY-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.37
Rot. Bonds6

About 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride

4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride (PubChem CID 119280318) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
PubChem CID119280318
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3.ClH/c12-7-3-6-11(15)13-8-9-4-1-2-5-10(9)14(16)17;/h1-2,4-5H,3,6-8,12H2,(H,13,15);1H
InChIKeyDNBYSKUAGROFGY-UHFFFAOYSA-N
XLogP1.37
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
(2-nitrophenyl)methylcarbamic acid
CID 18621803
4-amino-N-[(2-chlorophenyl)methyl]butanamide
CID 22692149
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 65227998
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
3-(2-nitrophenyl)propan-1-amine
CID 15715793
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide
CID 103113657

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride (CID 119280318) is 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride is Cl.NCCCC(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride?
The InChIKey is DNBYSKUAGROFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3.ClH/c12-7-3-6-11(15)13-8-9-4-1-2-5-10(9)14(16)17;/h1-2,4-5H,3,6-8,12H2,(H,13,15);1H.
What are the key properties of 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride?
4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119280318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).