5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide

C12H16ClN3O3 — CID 106233326

IUPAC5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
SMILESNC(=O)CCCCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClN3O3/c13-11-5-4-10(16(18)19)7-9(11)8-15-6-2-1-3-12(14)17/h4-5,7,15H,1-3,6,8H2,(H2,14,17)
InChIKeyQQIAFMDMEMIZNZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.99
Rot. Bonds8

About 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide

5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide (PubChem CID 106233326) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide.

Molecular Properties

Compound Name5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
PubChem CID106233326
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
SMILESNC(=O)CCCCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClN3O3/c13-11-5-4-10(16(18)19)7-9(11)8-15-6-2-1-3-12(14)17/h4-5,7,15H,1-3,6,8H2,(H2,14,17)
InChIKeyQQIAFMDMEMIZNZ-UHFFFAOYSA-N
XLogP1.99
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.99
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

N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
CID 43748824
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 60975333
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide?
The IUPAC name of 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide (CID 106233326) is 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide.
What is the SMILES notation for 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide?
The canonical SMILES for 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide is NC(=O)CCCCNCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide?
The InChIKey is QQIAFMDMEMIZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c13-11-5-4-10(16(18)19)7-9(11)8-15-6-2-1-3-12(14)17/h4-5,7,15H,1-3,6,8H2,(H2,14,17).
What are the key properties of 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide?
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide has a molecular weight of 285.73 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide is sourced from PubChem (CID 106233326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).