3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide

C14H20BrN3O3 — CID 61021723

IUPAC3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H20BrN3O3/c1-3-10(2)17-14(19)6-7-16-9-11-4-5-12(18(20)21)8-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyMZXBTCOTIAGTCY-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.75
Rot. Bonds8

About 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide

3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide (PubChem CID 61021723) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
PubChem CID61021723
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H20BrN3O3/c1-3-10(2)17-14(19)6-7-16-9-11-4-5-12(18(20)21)8-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyMZXBTCOTIAGTCY-UHFFFAOYSA-N
XLogP2.75
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide (CID 61021723) is 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide?
The InChIKey is MZXBTCOTIAGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-3-10(2)17-14(19)6-7-16-9-11-4-5-12(18(20)21)8-13(11)15/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide?
3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide has a molecular weight of 358.24 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 61021723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).