N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine

C16H19N3S — CID 62448315

IUPACN-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1sc2ccccc2c1Cn1ccnc1
InChIInChI=1S/C16H19N3S/c1-12(2)18-9-16-14(10-19-8-7-17-11-19)13-5-3-4-6-15(13)20-16/h3-8,11-12,18H,9-10H2,1-2H3
InChIKeyCJEPIEYECCHXFU-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.64
Rot. Bonds5

About N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine

N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine (PubChem CID 62448315) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
PubChem CID62448315
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC NameN-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1sc2ccccc2c1Cn1ccnc1
InChIInChI=1S/C16H19N3S/c1-12(2)18-9-16-14(10-19-8-7-17-11-19)13-5-3-4-6-15(13)20-16/h3-8,11-12,18H,9-10H2,1-2H3
InChIKeyCJEPIEYECCHXFU-UHFFFAOYSA-N
XLogP3.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine (CID 62448315) is N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine is CC(C)NCc1sc2ccccc2c1Cn1ccnc1.
What is the InChIKey of N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The InChIKey is CJEPIEYECCHXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-12(2)18-9-16-14(10-19-8-7-17-11-19)13-5-3-4-6-15(13)20-16/h3-8,11-12,18H,9-10H2,1-2H3.
What are the key properties of N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine has a molecular weight of 285.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62448315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).