2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H22BrNS — CID 82689816

IUPAC2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)CCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H22BrNS/c1-10(2)5-4-8-16-12-6-3-7-13-11(12)9-14(15)17-13/h9-10,12,16H,3-8H2,1-2H3
InChIKeyTXHSYYFNQRRCSD-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.91
Rot. Bonds5

About 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689816) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689816
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)CCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H22BrNS/c1-10(2)5-4-8-16-12-6-3-7-13-11(12)9-14(15)17-13/h9-10,12,16H,3-8H2,1-2H3
InChIKeyTXHSYYFNQRRCSD-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.91
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

2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
CID 82690234
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690126
N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 82012032
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686194
2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 113287334
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
CID 82690364
2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690466
2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114187463
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol
CID 106284632
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 82690696

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689816) is 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(C)CCCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is TXHSYYFNQRRCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-10(2)5-4-8-16-12-6-3-7-13-11(12)9-14(15)17-13/h9-10,12,16H,3-8H2,1-2H3.
What are the key properties of 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 316.31 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).