N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine

C14H21BrN2O4 — CID 114381520

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21BrN2O4/c1-20-8-9-21-7-3-2-6-16-11-12-4-5-13(15)10-14(12)17(18)19/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeyGDIFCVWWPMXGGP-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.89
Rot. Bonds11

About N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine

N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine (PubChem CID 114381520) has the molecular formula C14H21BrN2O4 and a molecular weight of 361.24 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
PubChem CID114381520
Molecular FormulaC14H21BrN2O4
Molecular Weight361.24 g/mol
Exact Mass360.07
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21BrN2O4/c1-20-8-9-21-7-3-2-6-16-11-12-4-5-13(15)10-14(12)17(18)19/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeyGDIFCVWWPMXGGP-UHFFFAOYSA-N
XLogP2.89
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine
CID 115600167
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
CID 114048741
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
CID 114381505
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine (CID 114381520) is N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine is COCCOCCCCNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The InChIKey is GDIFCVWWPMXGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4/c1-20-8-9-21-7-3-2-6-16-11-12-4-5-13(15)10-14(12)17(18)19/h4-5,10,16H,2-3,6-9,11H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine has a molecular weight of 361.24 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine is sourced from PubChem (CID 114381520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).