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

C12H15BrClNS — CID 107302810

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESClc1cc(CNCC2CCSC2)ccc1Br
InChIInChI=1S/C12H15BrClNS/c13-11-2-1-9(5-12(11)14)6-15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,6-8H2
InChIKeyNRXDUHONDXKPMY-UHFFFAOYSA-N
MW320.68 g/mol
LogP3.95
Rot. Bonds4

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

N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107302810) has the molecular formula C12H15BrClNS and a molecular weight of 320.68 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107302810
Molecular FormulaC12H15BrClNS
Molecular Weight320.68 g/mol
Exact Mass318.98
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESClc1cc(CNCC2CCSC2)ccc1Br
InChIInChI=1S/C12H15BrClNS/c13-11-2-1-9(5-12(11)14)6-15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,6-8H2
InChIKeyNRXDUHONDXKPMY-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295345
N-[(4-bromo-3-chlorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 114076532
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113344536
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166621
3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295498
N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine
CID 165486662
N-[(6-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132075

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107302810) is N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine is Clc1cc(CNCC2CCSC2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is NRXDUHONDXKPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNS/c13-11-2-1-9(5-12(11)14)6-15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,6-8H2.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 320.68 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107302810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).