2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide

C12H16ClN3O3 — CID 60646934

IUPAC2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
SMILESCCC(C)NCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-3-8(2)14-7-12(17)15-10-6-9(13)4-5-11(10)16(18)19/h4-6,8,14H,3,7H2,1-2H3,(H,15,17)
InChIKeyXATBUDHLAKVZQM-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.57
Rot. Bonds6

About 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide

2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide (PubChem CID 60646934) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
PubChem CID60646934
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
SMILESCCC(C)NCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-3-8(2)14-7-12(17)15-10-6-9(13)4-5-11(10)16(18)19/h4-6,8,14H,3,7H2,1-2H3,(H,15,17)
InChIKeyXATBUDHLAKVZQM-UHFFFAOYSA-N
XLogP2.57
TPSA84.27 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 ≤ 52.57
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

N-(5-chloro-2-nitrophenyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336439
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006
N-(5-chloro-2-nitrophenyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9331654
N-(5-chloro-2-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393376
3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide
CID 81076302
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-nitrophenyl)acetamide
CID 9254284
N-(4-chloro-2-nitrophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898566
3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
CID 114897912
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
2-amino-N-(5-chloro-2-nitrophenyl)pentanamide
CID 43703652
2-[[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9433109
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide?
The IUPAC name of 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide (CID 60646934) is 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide is CCC(C)NCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide?
The InChIKey is XATBUDHLAKVZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-3-8(2)14-7-12(17)15-10-6-9(13)4-5-11(10)16(18)19/h4-6,8,14H,3,7H2,1-2H3,(H,15,17).
What are the key properties of 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide?
2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide has a molecular weight of 285.73 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide is sourced from PubChem (CID 60646934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).