N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine

C12H15BrN2O2S — CID 107295345

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESO=[N+]([O-])c1cc(CNCC2CCSC2)ccc1Br
InChIInChI=1S/C12H15BrN2O2S/c13-11-2-1-9(5-12(11)15(16)17)6-14-7-10-3-4-18-8-10/h1-2,5,10,14H,3-4,6-8H2
InChIKeyARFDINASOGZTDW-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.20
Rot. Bonds5

About N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295345) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295345
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESO=[N+]([O-])c1cc(CNCC2CCSC2)ccc1Br
InChIInChI=1S/C12H15BrN2O2S/c13-11-2-1-9(5-12(11)15(16)17)6-14-7-10-3-4-18-8-10/h1-2,5,10,14H,3-4,6-8H2
InChIKeyARFDINASOGZTDW-UHFFFAOYSA-N
XLogP3.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.20
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

N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 55210343
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699895
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295477
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553
N-[(4-bromo-3-nitrophenyl)methyl]cyclopentanamine
CID 43222867
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295345) is N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine is O=[N+]([O-])c1cc(CNCC2CCSC2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is ARFDINASOGZTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-11-2-1-9(5-12(11)15(16)17)6-14-7-10-3-4-18-8-10/h1-2,5,10,14H,3-4,6-8H2.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 331.24 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).