N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine

C14H20BrNS — CID 113344536

IUPACN-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
SMILESCc1ccc(CNCC2CCSCC2)cc1Br
InChIInChI=1S/C14H20BrNS/c1-11-2-3-13(8-14(11)15)10-16-9-12-4-6-17-7-5-12/h2-3,8,12,16H,4-7,9-10H2,1H3
InChIKeyMGPCQZDSYYAAFI-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.99
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine

N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine (PubChem CID 113344536) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
PubChem CID113344536
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
SMILESCc1ccc(CNCC2CCSCC2)cc1Br
InChIInChI=1S/C14H20BrNS/c1-11-2-3-13(8-14(11)15)10-16-9-12-4-6-17-7-5-12/h2-3,8,12,16H,4-7,9-10H2,1H3
InChIKeyMGPCQZDSYYAAFI-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
CID 167841675
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249
1-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 43434536
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol
CID 115978573
N-[(2-methylquinolin-6-yl)methyl]-1-(thian-4-yl)methanamine
CID 105378694
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine
CID 115710864
N-[(4-bromo-3-methylphenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 66472811
4-[(cyclopropylmethylamino)methyl]-2-methylaniline
CID 61150758
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine (CID 113344536) is N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine is Cc1ccc(CNCC2CCSCC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine?
The InChIKey is MGPCQZDSYYAAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-11-2-3-13(8-14(11)15)10-16-9-12-4-6-17-7-5-12/h2-3,8,12,16H,4-7,9-10H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine?
N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine has a molecular weight of 314.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 113344536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).