2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20BrNS — CID 82695855

IUPAC2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccccc1[C@@H](C)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C17H20BrNS/c1-11-6-3-4-7-13(11)12(2)19-15-8-5-9-16-14(15)10-17(18)20-16/h3-4,6-7,10,12,15,19H,5,8-9H2,1-2H3/t12-,15?/m1/s1
InChIKeyIFZHNMFORMBQRX-KEKZHRQWSA-N
MW350.33 g/mol
LogP5.55
Rot. Bonds3

About 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82695855) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82695855
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccccc1[C@@H](C)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C17H20BrNS/c1-11-6-3-4-7-13(11)12(2)19-15-8-5-9-16-14(15)10-17(18)20-16/h3-4,6-7,10,12,15,19H,5,8-9H2,1-2H3/t12-,15?/m1/s1
InChIKeyIFZHNMFORMBQRX-KEKZHRQWSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686178
N-[(1S)-1-(2-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 81374280
2-bromo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696788
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011620
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010853
N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690093
2-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010979
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 82690696
2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686758
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
CID 62841470
N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687055

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82695855) is 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1ccccc1[C@@H](C)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IFZHNMFORMBQRX-KEKZHRQWSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-11-6-3-4-7-13(11)12(2)19-15-8-5-9-16-14(15)10-17(18)20-16/h3-4,6-7,10,12,15,19H,5,8-9H2,1-2H3/t12-,15?/m1/s1.
What are the key properties of 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 350.33 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82695855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).