3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine

C18H22N2S — CID 156609103

IUPAC3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESNC1C2CCC1CN(Cc1ccc(-c3ccccc3)s1)C2
InChIInChI=1S/C18H22N2S/c19-18-14-6-7-15(18)11-20(10-14)12-16-8-9-17(21-16)13-4-2-1-3-5-13/h1-5,8-9,14-15,18H,6-7,10-12,19H2
InChIKeyDRJKYYXMRKSPKX-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.58
Rot. Bonds3

About 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine

3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 156609103) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID156609103
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESNC1C2CCC1CN(Cc1ccc(-c3ccccc3)s1)C2
InChIInChI=1S/C18H22N2S/c19-18-14-6-7-15(18)11-20(10-14)12-16-8-9-17(21-16)13-4-2-1-3-5-13/h1-5,8-9,14-15,18H,6-7,10-12,19H2
InChIKeyDRJKYYXMRKSPKX-UHFFFAOYSA-N
XLogP3.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 120782200
(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99930268
2-[methyl-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042939
2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 119034119
(5-phenylthiophen-2-yl)methanamine
CID 11993875
1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909434
3-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 77082470
1-(4-fluorophenyl)-4-[(5-phenylthiophen-2-yl)methyl]piperazine
CID 22762532
(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72839903
N-[(5-phenylthiophen-2-yl)methyl]cyclohexanamine
CID 43222651
1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040447
(3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045450

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine (CID 156609103) is 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine is NC1C2CCC1CN(Cc1ccc(-c3ccccc3)s1)C2.
What is the InChIKey of 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is DRJKYYXMRKSPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c19-18-14-6-7-15(18)11-20(10-14)12-16-8-9-17(21-16)13-4-2-1-3-5-13/h1-5,8-9,14-15,18H,6-7,10-12,19H2.
What are the key properties of 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine?
3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 298.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 156609103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).