[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine

C12H18ClNO4S — CID 63191093

IUPAC[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Cl)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO4S/c1-17-11-7-9(8-14)6-10(13)12(11)18-4-3-5-19(2,15)16/h6-7H,3-5,8,14H2,1-2H3
InChIKeyLZHRFUUVUXMULK-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.62
Rot. Bonds7

About [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine

[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine (PubChem CID 63191093) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine
PubChem CID63191093
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Cl)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO4S/c1-17-11-7-9(8-14)6-10(13)12(11)18-4-3-5-19(2,15)16/h6-7H,3-5,8,14H2,1-2H3
InChIKeyLZHRFUUVUXMULK-UHFFFAOYSA-N
XLogP1.62
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine
CID 113473251
[4-(2-butoxyethoxy)-3-chloro-5-methoxyphenyl]methanamine
CID 61483236
[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20991995
(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine
CID 104804310
[4-[2-(2-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methanamine
CID 22687256
[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20987890
[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60880538
1-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]propan-2-ol
CID 60879592
[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60880536
1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
CID 60906618
[3,5-dimethoxy-4-(4-methoxybutoxy)phenyl]methanamine
CID 104646966
3-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900814

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine?
The IUPAC name of [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine (CID 63191093) is [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine.
What is the SMILES notation for [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine?
The canonical SMILES for [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine is COc1cc(CN)cc(Cl)c1OCCCS(C)(=O)=O.
What is the InChIKey of [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine?
The InChIKey is LZHRFUUVUXMULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-17-11-7-9(8-14)6-10(13)12(11)18-4-3-5-19(2,15)16/h6-7H,3-5,8,14H2,1-2H3.
What are the key properties of [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine?
[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine has a molecular weight of 307.80 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine is sourced from PubChem (CID 63191093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).