N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide

C14H20ClN3O3 — CID 115642689

IUPACN-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-8-11(15)4-5-12(10)18(20)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyWXKRWZIEZINCFI-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.64
Rot. Bonds6

About N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide

N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide (PubChem CID 115642689) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
PubChem CID115642689
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC NameN-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-8-11(15)4-5-12(10)18(20)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyWXKRWZIEZINCFI-UHFFFAOYSA-N
XLogP2.64
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115642667
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
CID 114381505
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039573
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide (CID 115642689) is N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide is CC(C)(C)NC(=O)CCNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide?
The InChIKey is WXKRWZIEZINCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-8-11(15)4-5-12(10)18(20)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,19).
What are the key properties of N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide?
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide has a molecular weight of 313.79 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 115642689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).