N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine

C16H20INOS — CID 79693925

IUPACN-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1ccc(OC)cc1C
InChIInChI=1S/C16H20INOS/c1-4-7-18-16(12-9-15(17)20-10-12)14-6-5-13(19-3)8-11(14)2/h5-6,8-10,16,18H,4,7H2,1-3H3
InChIKeyQSPXDXUYNDPOQQ-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.76
Rot. Bonds6

About N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine

N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine (PubChem CID 79693925) has the molecular formula C16H20INOS and a molecular weight of 401.31 g/mol. Its IUPAC name is N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
PubChem CID79693925
Molecular FormulaC16H20INOS
Molecular Weight401.31 g/mol
Exact Mass401.03
IUPAC NameN-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1ccc(OC)cc1C
InChIInChI=1S/C16H20INOS/c1-4-7-18-16(12-9-15(17)20-10-12)14-6-5-13(19-3)8-11(14)2/h5-6,8-10,16,18H,4,7H2,1-3H3
InChIKeyQSPXDXUYNDPOQQ-UHFFFAOYSA-N
XLogP4.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.76
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

N-[(4-methoxy-2-methylphenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923325
N-[(4-methoxy-2-methylphenyl)-pyridin-4-ylmethyl]propan-1-amine
CID 43495597
N-[furan-2-yl-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
CID 43495568
N-[(2,5-dimethylfuran-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
CID 43495573
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 107561776
N-[(4-methoxy-2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]propan-1-amine
CID 65313561
N-[(2,4-dimethylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991554
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 81156181
N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691318
N-[(2,4-dimethylphenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81127179

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine (CID 79693925) is N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1csc(I)c1)c1ccc(OC)cc1C.
What is the InChIKey of N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is QSPXDXUYNDPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INOS/c1-4-7-18-16(12-9-15(17)20-10-12)14-6-5-13(19-3)8-11(14)2/h5-6,8-10,16,18H,4,7H2,1-3H3.
What are the key properties of N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine?
N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 401.31 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 79693925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).