N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

C17H27BrN2S — CID 106043195

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCC(C)N1CC2CCCC(C1)C2NCCc1ccc(Br)s1
InChIInChI=1S/C17H27BrN2S/c1-12(2)20-10-13-4-3-5-14(11-20)17(13)19-9-8-15-6-7-16(18)21-15/h6-7,12-14,17,19H,3-5,8-11H2,1-2H3
InChIKeyVMRBUULLVNERKZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.15
Rot. Bonds5

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 106043195) has the molecular formula C17H27BrN2S and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
PubChem CID106043195
Molecular FormulaC17H27BrN2S
Molecular Weight371.39 g/mol
Exact Mass370.11
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCC(C)N1CC2CCCC(C1)C2NCCc1ccc(Br)s1
InChIInChI=1S/C17H27BrN2S/c1-12(2)20-10-13-4-3-5-14(11-20)17(13)19-9-8-15-6-7-16(18)21-15/h6-7,12-14,17,19H,3-5,8-11H2,1-2H3
InChIKeyVMRBUULLVNERKZ-UHFFFAOYSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine with MolForge

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Related Compounds

N-[2-(furan-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 61240419
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 106394773
N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 106043015
N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 106043985
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine
CID 106043282
N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 106043576
N-(furan-2-ylmethyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 61240026
3-propan-2-yl-N-(thiophen-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-amine
CID 63247931
5-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]pentan-1-ol
CID 107316719
N-[2-(5-bromothiophen-2-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 115712482
N-[2-(5-bromothiophen-2-yl)ethyl]-3,5-dimethylcyclohexan-1-amine
CID 114140004
N-[2-(5-bromothiophen-2-yl)ethyl]-3,4-dimethylcyclohexan-1-amine
CID 106042746

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (CID 106043195) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is CC(C)N1CC2CCCC(C1)C2NCCc1ccc(Br)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is VMRBUULLVNERKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2S/c1-12(2)20-10-13-4-3-5-14(11-20)17(13)19-9-8-15-6-7-16(18)21-15/h6-7,12-14,17,19H,3-5,8-11H2,1-2H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 371.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 106043195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).