N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide

C14H20ClN3O3 — CID 115615824

IUPACN-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-4-5-11(15)12(8-10)18(20)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyZEVQQGGJSWROFE-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.64
Rot. Bonds6

About N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide

N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide (PubChem CID 115615824) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
PubChem CID115615824
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC NameN-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-4-5-11(15)12(8-10)18(20)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyZEVQQGGJSWROFE-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

methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
CID 114381505
N-tert-butyl-3-(naphthalen-2-ylmethylamino)propanamide
CID 115615842
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide (CID 115615824) is N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide is CC(C)(C)NC(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide?
The InChIKey is ZEVQQGGJSWROFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-4-5-11(15)12(8-10)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-[(4-chloro-3-nitrophenyl)methylamino]propanamide?
N-tert-butyl-3-[(4-chloro-3-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-[(4-chloro-3-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 115615824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).