N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine

C11H15BrClNOS — CID 115764019

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCC(CNCc1cc(Br)ccc1Cl)S(C)=O
InChIInChI=1S/C11H15BrClNOS/c1-8(16(2)15)6-14-7-9-5-10(12)3-4-11(9)13/h3-5,8,14H,6-7H2,1-2H3
InChIKeyGVBMZUGJQFUDAR-UHFFFAOYSA-N
MW324.67 g/mol
LogP2.96
Rot. Bonds5

About N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine

N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine (PubChem CID 115764019) has the molecular formula C11H15BrClNOS and a molecular weight of 324.67 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
PubChem CID115764019
Molecular FormulaC11H15BrClNOS
Molecular Weight324.67 g/mol
Exact Mass322.97
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCC(CNCc1cc(Br)ccc1Cl)S(C)=O
InChIInChI=1S/C11H15BrClNOS/c1-8(16(2)15)6-14-7-9-5-10(12)3-4-11(9)13/h3-5,8,14H,6-7H2,1-2H3
InChIKeyGVBMZUGJQFUDAR-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.67
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-chlorophenyl)methyl]-2-methoxypropan-1-amine
CID 102795107
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757558
N-[(5-bromo-2-chlorophenyl)methyl]-2,2-difluoroethanamine
CID 115406997
2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184
3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
CID 102665099
N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588161
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
1-(5-bromo-2-chlorophenyl)-N-methylmethanamine;hydrochloride
CID 155822080
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
CID 102667469
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 102673478
3-[(5-bromo-2-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 103792629
2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 115763905

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine (CID 115764019) is N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine is CC(CNCc1cc(Br)ccc1Cl)S(C)=O.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine?
The InChIKey is GVBMZUGJQFUDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNOS/c1-8(16(2)15)6-14-7-9-5-10(12)3-4-11(9)13/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine?
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine has a molecular weight of 324.67 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115764019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).