N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H21NS — CID 55122196

IUPACN-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1ccc(CCCNC2CCCc3sccc32)cc1
InChIInChI=1S/C17H21NS/c1-2-6-14(7-3-1)8-5-12-18-16-9-4-10-17-15(16)11-13-19-17/h1-3,6-7,11,13,16,18H,4-5,8-10,12H2
InChIKeyUEGIPGVIXPPGFY-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.35
Rot. Bonds5

About N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 55122196) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID55122196
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1ccc(CCCNC2CCCc3sccc32)cc1
InChIInChI=1S/C17H21NS/c1-2-6-14(7-3-1)8-5-12-18-16-9-4-10-17-15(16)11-13-19-17/h1-3,6-7,11,13,16,18H,4-5,8-10,12H2
InChIKeyUEGIPGVIXPPGFY-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812
N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842143
N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63476351
N-(4-phenylbutyl)-1,2,3,4-tetrahydronaphthalen-1-amine;dihydrochloride
CID 19773300
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840199
1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one
CID 97230970
[1-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]cyclopropyl]methanol
CID 81343397
N-(2-thiomorpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783260
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 55122196) is N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is c1ccc(CCCNC2CCCc3sccc32)cc1.
What is the InChIKey of N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is UEGIPGVIXPPGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-2-6-14(7-3-1)8-5-12-18-16-9-4-10-17-15(16)11-13-19-17/h1-3,6-7,11,13,16,18H,4-5,8-10,12H2.
What are the key properties of N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 271.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 55122196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).