N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine

C17H23N3S — CID 114536426

IUPACN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCc1cc(C)n(CCCNCC2CSc3ccccc32)n1
InChIInChI=1S/C17H23N3S/c1-13-10-14(2)20(19-13)9-5-8-18-11-15-12-21-17-7-4-3-6-16(15)17/h3-4,6-7,10,15,18H,5,8-9,11-12H2,1-2H3
InChIKeyIUVLJQZGGWAEOD-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.37
Rot. Bonds6

About N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (PubChem CID 114536426) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
PubChem CID114536426
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCc1cc(C)n(CCCNCC2CSc3ccccc32)n1
InChIInChI=1S/C17H23N3S/c1-13-10-14(2)20(19-13)9-5-8-18-11-15-12-21-17-7-4-3-6-16(15)17/h3-4,6-7,10,15,18H,5,8-9,11-12H2,1-2H3
InChIKeyIUVLJQZGGWAEOD-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536435
N-(cyclobutylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536339
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115706685
3-(3,5-dimethylpyrazol-1-yl)-N-(2-phenylethyl)propan-1-amine
CID 115572658
N-(cyclohex-3-en-1-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 113218918
3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 78809935
3-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propan-1-amine
CID 115572659
3-(3,5-dimethylpyrazol-1-yl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 115571467
1-cyclopentyl-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propan-2-ol
CID 103158404
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]octan-1-amine
CID 115573303
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-methylpropan-1-ol
CID 114536486
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (CID 114536426) is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is Cc1cc(C)n(CCCNCC2CSc3ccccc32)n1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The InChIKey is IUVLJQZGGWAEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-13-10-14(2)20(19-13)9-5-8-18-11-15-12-21-17-7-4-3-6-16(15)17/h3-4,6-7,10,15,18H,5,8-9,11-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is sourced from PubChem (CID 114536426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).