1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine

C16H26BrNS — CID 65089915

IUPAC1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(N)(Cc2sccc2Br)CC1
InChIInChI=1S/C16H26BrNS/c1-15(2,3)12-5-4-8-16(18,9-6-12)11-14-13(17)7-10-19-14/h7,10,12H,4-6,8-9,11,18H2,1-3H3
InChIKeyXSNIDGKEIMSBFC-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.38
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine

1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine (PubChem CID 65089915) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
PubChem CID65089915
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(N)(Cc2sccc2Br)CC1
InChIInChI=1S/C16H26BrNS/c1-15(2,3)12-5-4-8-16(18,9-6-12)11-14-13(17)7-10-19-14/h7,10,12H,4-6,8-9,11,18H2,1-3H3
InChIKeyXSNIDGKEIMSBFC-UHFFFAOYSA-N
XLogP5.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine (CID 65089915) is 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine is CC(C)(C)C1CCCC(N)(Cc2sccc2Br)CC1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine?
The InChIKey is XSNIDGKEIMSBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-15(2,3)12-5-4-8-16(18,9-6-12)11-14-13(17)7-10-19-14/h7,10,12H,4-6,8-9,11,18H2,1-3H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine?
1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine has a molecular weight of 344.36 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine is sourced from PubChem (CID 65089915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).