4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine

C13H17BrN2O2S — CID 114382024

IUPAC4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O2S/c1-2-15-12-8-19-7-10(12)5-9-3-4-11(14)6-13(9)16(17)18/h3-4,6,10,12,15H,2,5,7-8H2,1H3
InChIKeyNJKJGOPOCIVMAM-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.24
Rot. Bonds5

About 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine

4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine (PubChem CID 114382024) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
PubChem CID114382024
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O2S/c1-2-15-12-8-19-7-10(12)5-9-3-4-11(14)6-13(9)16(17)18/h3-4,6,10,12,15H,2,5,7-8H2,1H3
InChIKeyNJKJGOPOCIVMAM-UHFFFAOYSA-N
XLogP3.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
CID 114380918
N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
CID 114381558
4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
CID 83196191
2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 114382415
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
CID 114382434
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine (CID 114382024) is 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine is CCNC1CSCC1Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine?
The InChIKey is NJKJGOPOCIVMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-2-15-12-8-19-7-10(12)5-9-3-4-11(14)6-13(9)16(17)18/h3-4,6,10,12,15H,2,5,7-8H2,1H3.
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine?
4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine has a molecular weight of 345.26 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine is sourced from PubChem (CID 114382024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).