(2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

C18H21NS — CID 105052461

IUPAC(2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESNC(c1cc2c(s1)CCCC2)C1CC1c1ccccc1
InChIInChI=1S/C18H21NS/c19-18(15-11-14(15)12-6-2-1-3-7-12)17-10-13-8-4-5-9-16(13)20-17/h1-3,6-7,10,14-15,18H,4-5,8-9,11,19H2
InChIKeyJNGLNCVVFAMGMD-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.43
Rot. Bonds3

About (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

(2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (PubChem CID 105052461) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
PubChem CID105052461
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name(2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESNC(c1cc2c(s1)CCCC2)C1CC1c1ccccc1
InChIInChI=1S/C18H21NS/c19-18(15-11-14(15)12-6-2-1-3-7-12)17-10-13-8-4-5-9-16(13)20-17/h1-3,6-7,10,14-15,18H,4-5,8-9,11,19H2
InChIKeyJNGLNCVVFAMGMD-UHFFFAOYSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
phenyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 15424085
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 105003349
(5-bromothiophen-3-yl)-(2-phenylcyclopropyl)methanamine
CID 105189029
(2S)-2-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 96746862
2-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 104986291
1-[(1R,2S)-2-phenylcyclopropyl]ethanamine
CID 57373127
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 20542326
(2-bromophenyl)-[(1R,2S)-2-phenylcyclopropyl]methanamine
CID 138039926
2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 61079815
(5-bromothiophen-2-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 61102622
(3-cyclobutylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115839041

Frequently Asked Questions

What is the IUPAC name of (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (CID 105052461) is (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is NC(c1cc2c(s1)CCCC2)C1CC1c1ccccc1.
What is the InChIKey of (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The InChIKey is JNGLNCVVFAMGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c19-18(15-11-14(15)12-6-2-1-3-7-12)17-10-13-8-4-5-9-16(13)20-17/h1-3,6-7,10,14-15,18H,4-5,8-9,11,19H2.
What are the key properties of (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
(2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine has a molecular weight of 283.44 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylcyclopropyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 105052461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).