1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine

C15H24BrNS — CID 79596699

IUPAC1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(N)(c2cscc2Br)CC1
InChIInChI=1S/C15H24BrNS/c1-14(2,3)11-5-4-7-15(17,8-6-11)12-9-18-10-13(12)16/h9-11H,4-8,17H2,1-3H3
InChIKeyPEFBPLGQCXVTAU-UHFFFAOYSA-N
MW330.34 g/mol
LogP5.29
Rot. Bonds1

About 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine

1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine (PubChem CID 79596699) has the molecular formula C15H24BrNS and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine
PubChem CID79596699
Molecular FormulaC15H24BrNS
Molecular Weight330.34 g/mol
Exact Mass329.08
IUPAC Name1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(N)(c2cscc2Br)CC1
InChIInChI=1S/C15H24BrNS/c1-14(2,3)11-5-4-7-15(17,8-6-11)12-9-18-10-13(12)16/h9-11H,4-8,17H2,1-3H3
InChIKeyPEFBPLGQCXVTAU-UHFFFAOYSA-N
XLogP5.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromothiophen-3-yl)-4-tert-butylcyclohexan-1-ol
CID 79596675
4-tert-butyl-1-(2-methylthiophen-3-yl)cycloheptan-1-amine
CID 102830522
1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-amine
CID 79596154
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
CID 65089867
1-(4-bromothiophen-3-yl)-2-methylcyclohexan-1-amine
CID 79596585
4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-amine
CID 65090015
1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
CID 65089915
4-tert-butyl-1-(5-methyl-3-pyridinyl)cycloheptan-1-amine
CID 115373871
1-(4-bromothiophen-3-yl)-2,3-dimethylcyclohexan-1-ol
CID 79596262
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65151469
4-tert-butyl-1-(3,5-difluorophenyl)cyclohexan-1-amine
CID 63407310
(4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone
CID 79595403

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine (CID 79596699) is 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine is CC(C)(C)C1CCCC(N)(c2cscc2Br)CC1.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine?
The InChIKey is PEFBPLGQCXVTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNS/c1-14(2,3)11-5-4-7-15(17,8-6-11)12-9-18-10-13(12)16/h9-11H,4-8,17H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine?
1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine has a molecular weight of 330.34 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine is sourced from PubChem (CID 79596699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).