1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

C14H21ClINO2S — CID 103214795

IUPAC1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H21ClINO2S/c1-3-8-17-14(5-4-9-20(2,18)19)11-6-7-13(16)12(15)10-11/h6-7,10,14,17H,3-5,8-9H2,1-2H3
InChIKeyNMZVEFWBACNWFF-UHFFFAOYSA-N
MW429.75 g/mol
LogP3.81
Rot. Bonds8

About 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 103214795) has the molecular formula C14H21ClINO2S and a molecular weight of 429.75 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID103214795
Molecular FormulaC14H21ClINO2S
Molecular Weight429.75 g/mol
Exact Mass429.00
IUPAC Name1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H21ClINO2S/c1-3-8-17-14(5-4-9-20(2,18)19)11-6-7-13(16)12(15)10-11/h6-7,10,14,17H,3-5,8-9H2,1-2H3
InChIKeyNMZVEFWBACNWFF-UHFFFAOYSA-N
XLogP3.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
1-(3-chloro-4-iodophenyl)-N-propylnonan-1-amine
CID 103214904
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
1-(3-chloro-4-iodophenyl)-N-propylpropan-1-amine
CID 103214498
1-(3-chloro-4-iodophenyl)-N-ethyldecan-1-amine
CID 103214873
1-(3-chloro-4-iodophenyl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 103215285
1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192372
N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine
CID 103214524
1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 62601882
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(3-bromo-4-chlorophenyl)-N-propylpentan-1-amine
CID 115567747

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 103214795) is 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is NMZVEFWBACNWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClINO2S/c1-3-8-17-14(5-4-9-20(2,18)19)11-6-7-13(16)12(15)10-11/h6-7,10,14,17H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 429.75 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 103214795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).