N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine

C11H15BrClNOS — CID 115654144

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCS(=O)CCCNCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H15BrClNOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyNUIZBPWECHGYFB-UHFFFAOYSA-N
MW324.67 g/mol
LogP2.96
Rot. Bonds6

About N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine

N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115654144) has the molecular formula C11H15BrClNOS and a molecular weight of 324.67 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID115654144
Molecular FormulaC11H15BrClNOS
Molecular Weight324.67 g/mol
Exact Mass322.97
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCS(=O)CCCNCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H15BrClNOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyNUIZBPWECHGYFB-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
CID 102665106
2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
CID 115651408
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808
4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
CID 103953538
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306137
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632837
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180138
N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
CID 115660120
N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine
CID 115651584
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine (CID 115654144) is N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine is CS(=O)CCCNCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is NUIZBPWECHGYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 324.67 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115654144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).