N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

C15H17ClINS — CID 107561776

IUPACN-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C15H17ClINS/c1-3-6-18-15(12-8-14(17)19-9-12)11-5-4-10(2)13(16)7-11/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyPSYXSIFSCHIXKZ-UHFFFAOYSA-N
MW405.73 g/mol
LogP5.40
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (PubChem CID 107561776) has the molecular formula C15H17ClINS and a molecular weight of 405.73 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
PubChem CID107561776
Molecular FormulaC15H17ClINS
Molecular Weight405.73 g/mol
Exact Mass404.98
IUPAC NameN-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C15H17ClINS/c1-3-6-18-15(12-8-14(17)19-9-12)11-5-4-10(2)13(16)7-11/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyPSYXSIFSCHIXKZ-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.73
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691128
N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 104657751
N-[(3-fluorophenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 115791930
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841
N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 81156181
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
N-[(3-chloro-4-methylphenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 106818065
N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
CID 79693925
N-[3,4-dihydro-2H-chromen-6-yl-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691303
N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43493978

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (CID 107561776) is N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(I)c1)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is PSYXSIFSCHIXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClINS/c1-3-6-18-15(12-8-14(17)19-9-12)11-5-4-10(2)13(16)7-11/h4-5,7-9,15,18H,3,6H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 405.73 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107561776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).