1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine

C15H24BrNS — CID 65086657

IUPAC1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(N)(Cc2sccc2Br)CC1
InChIInChI=1S/C15H24BrNS/c1-11(2)12-4-3-7-15(17,8-5-12)10-14-13(16)6-9-18-14/h6,9,11-12H,3-5,7-8,10,17H2,1-2H3
InChIKeyBZTSMRMTHJDSSF-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.99
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine

1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine (PubChem CID 65086657) has the molecular formula C15H24BrNS and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine
PubChem CID65086657
Molecular FormulaC15H24BrNS
Molecular Weight330.34 g/mol
Exact Mass329.08
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(N)(Cc2sccc2Br)CC1
InChIInChI=1S/C15H24BrNS/c1-11(2)12-4-3-7-15(17,8-5-12)10-14-13(16)6-9-18-14/h6,9,11-12H,3-5,7-8,10,17H2,1-2H3
InChIKeyBZTSMRMTHJDSSF-UHFFFAOYSA-N
XLogP4.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.99
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-propan-2-ylcycloheptan-1-amine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine (CID 65086657) is 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine is CC(C)C1CCCC(N)(Cc2sccc2Br)CC1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is BZTSMRMTHJDSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNS/c1-11(2)12-4-3-7-15(17,8-5-12)10-14-13(16)6-9-18-14/h6,9,11-12H,3-5,7-8,10,17H2,1-2H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine?
1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 330.34 g/mol, XLogP of 4.99, 3 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-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 65086657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).