3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide

C14H20ClN3O3 — CID 108806818

IUPAC3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide
SMILESCCCCN(C)CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-3-4-8-17(2)9-7-14(19)16-11-5-6-12(15)13(10-11)18(20)21/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,19)
InChIKeyRXMFURWJHNRJJW-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.31
Rot. Bonds8

About 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide

3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide (PubChem CID 108806818) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide
PubChem CID108806818
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide
SMILESCCCCN(C)CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-3-4-8-17(2)9-7-14(19)16-11-5-6-12(15)13(10-11)18(20)21/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,19)
InChIKeyRXMFURWJHNRJJW-UHFFFAOYSA-N
XLogP3.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
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,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
N-(4-chloro-3-nitrophenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110880656
N'-butyl-N-(4-chloro-3-nitrophenyl)-N'-propyloxamide
CID 108512726
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000
N-(4-chloro-3-nitrophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807182
N-(4-chloro-3-nitrophenyl)-4-(4-propylphenoxy)butanamide
CID 19191422
3-[butyl(methyl)amino]-N-(3,4-difluorophenyl)propanamide
CID 2167939
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-chloro-3-nitrophenyl)acetamide
CID 18078774
N-(3-amino-4-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63694949
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide?
The IUPAC name of 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide (CID 108806818) is 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide is CCCCN(C)CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide?
The InChIKey is RXMFURWJHNRJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-3-4-8-17(2)9-7-14(19)16-11-5-6-12(15)13(10-11)18(20)21/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,19).
What are the key properties of 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide?
3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide has a molecular weight of 313.78 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide is sourced from PubChem (CID 108806818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).