3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide

C12H16ClN3O3 — CID 104580379

IUPAC3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-12(2,6-11(14)17)15-7-8-5-9(13)3-4-10(8)16(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyCPCODWGGZCBYTF-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.99
Rot. Bonds6

About 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide

3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide (PubChem CID 104580379) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
PubChem CID104580379
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-12(2,6-11(14)17)15-7-8-5-9(13)3-4-10(8)16(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyCPCODWGGZCBYTF-UHFFFAOYSA-N
XLogP1.99
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
CID 79810159
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
3-[(3-chlorophenyl)methylamino]-3-methylbutanamide
CID 104580168
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide (CID 104580379) is 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide?
The InChIKey is CPCODWGGZCBYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-12(2,6-11(14)17)15-7-8-5-9(13)3-4-10(8)16(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide?
3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide has a molecular weight of 285.73 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide is sourced from PubChem (CID 104580379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).