N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine

C12H18ClNO2S — CID 115632837

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCOc1ccc(Cl)cc1CNCCCS(C)=O
InChIInChI=1S/C12H18ClNO2S/c1-16-12-5-4-11(13)8-10(12)9-14-6-3-7-17(2)15/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyURWARUVZWCYBSF-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.21
Rot. Bonds7

About N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine

N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115632837) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID115632837
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCOc1ccc(Cl)cc1CNCCCS(C)=O
InChIInChI=1S/C12H18ClNO2S/c1-16-12-5-4-11(13)8-10(12)9-14-6-3-7-17(2)15/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyURWARUVZWCYBSF-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17331816
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632916
2-[(5-chloro-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222884
N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526415
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62315529
N-[(5-chloro-2-methoxyphenyl)methyl]-1-phenylmethanamine
CID 4723308
N-[(5-chloro-2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6457097

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine (CID 115632837) is N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine is COc1ccc(Cl)cc1CNCCCS(C)=O.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is URWARUVZWCYBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-16-12-5-4-11(13)8-10(12)9-14-6-3-7-17(2)15/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 275.80 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115632837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).