N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide

C14H20ClN3O3 — CID 63746306

IUPACN-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-3-10(2)17-14(19)7-8-16-9-11-12(15)5-4-6-13(11)18(20)21/h4-6,10,16H,3,7-9H2,1-2H3,(H,17,19)
InChIKeyJUMPXJCQEMCLTC-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.64
Rot. Bonds8

About N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide

N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide (PubChem CID 63746306) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide
PubChem CID63746306
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC NameN-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-3-10(2)17-14(19)7-8-16-9-11-12(15)5-4-6-13(11)18(20)21/h4-6,10,16H,3,7-9H2,1-2H3,(H,17,19)
InChIKeyJUMPXJCQEMCLTC-UHFFFAOYSA-N
XLogP2.64
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.64
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

2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112554128
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
3-[(4-bromo-3-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
CID 60957093
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
CID 63746013
3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310121
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 104591411

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide (CID 63746306) is N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide is CCC(C)NC(=O)CCNCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide?
The InChIKey is JUMPXJCQEMCLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-3-10(2)17-14(19)7-8-16-9-11-12(15)5-4-6-13(11)18(20)21/h4-6,10,16H,3,7-9H2,1-2H3,(H,17,19).
What are the key properties of N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide?
N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide has a molecular weight of 313.79 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 63746306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).