N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine

C15H21BrClNS — CID 102828861

IUPACN-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Cl)s1)C1CC2CCC1C2
InChIInChI=1S/C15H21BrClNS/c1-2-5-18-14(13-8-12(16)15(17)19-13)11-7-9-3-4-10(11)6-9/h8-11,14,18H,2-7H2,1H3
InChIKeyKBIGXXFAGSJDPL-UHFFFAOYSA-N
MW362.76 g/mol
LogP5.64
Rot. Bonds5

About N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine

N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine (PubChem CID 102828861) has the molecular formula C15H21BrClNS and a molecular weight of 362.76 g/mol. Its IUPAC name is N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine
PubChem CID102828861
Molecular FormulaC15H21BrClNS
Molecular Weight362.76 g/mol
Exact Mass361.03
IUPAC NameN-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Cl)s1)C1CC2CCC1C2
InChIInChI=1S/C15H21BrClNS/c1-2-5-18-14(13-8-12(16)15(17)19-13)11-7-9-3-4-10(11)6-9/h8-11,14,18H,2-7H2,1H3
InChIKeyKBIGXXFAGSJDPL-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.76
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[2-bicyclo[2.2.1]heptanyl-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 63504191
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine
CID 103163421
N-[2-bicyclo[2.2.1]heptanyl-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503991
N-[2-bicyclo[2.2.1]heptanyl-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 63502670
N-[(4-bromo-5-chlorothiophen-2-yl)-cyclopentylmethyl]ethanamine
CID 102828558
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine
CID 102764234
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
CID 102828697
N-[(4-bromo-5-chlorothiophen-2-yl)-(1-ethylcyclopentyl)methyl]propan-1-amine
CID 102828748
N-[2-bicyclo[2.2.1]heptanyl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 61364743
N-[2-bicyclo[2.2.1]heptanyl(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 63021630
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine
CID 102828676
N-[2-bicyclo[2.2.1]heptanyl(thiophen-2-yl)methyl]ethanamine
CID 61365333

Frequently Asked Questions

What is the IUPAC name of N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine (CID 102828861) is N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Cl)s1)C1CC2CCC1C2.
What is the InChIKey of N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is KBIGXXFAGSJDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNS/c1-2-5-18-14(13-8-12(16)15(17)19-13)11-7-9-3-4-10(11)6-9/h8-11,14,18H,2-7H2,1H3.
What are the key properties of N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine?
N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 362.76 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 102828861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).