(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine

C16H22BrN — CID 129428903

IUPAC(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine
SMILESC[C@H](NCc1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H22BrN/c1-11(15-9-12-6-7-13(15)8-12)18-10-14-4-2-3-5-16(14)17/h2-5,11-13,15,18H,6-10H2,1H3/t11-,12-,13-,15-/m0/s1
InChIKeyUNNUWZHZFFICRE-ABHRYQDASA-N
MW308.26 g/mol
LogP4.36
Rot. Bonds4

About (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine

(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine (PubChem CID 129428903) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine
PubChem CID129428903
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine
SMILESC[C@H](NCc1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H22BrN/c1-11(15-9-12-6-7-13(15)8-12)18-10-14-4-2-3-5-16(14)17/h2-5,11-13,15,18H,6-10H2,1H3/t11-,12-,13-,15-/m0/s1
InChIKeyUNNUWZHZFFICRE-ABHRYQDASA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine with MolForge

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 43081550
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine
CID 43100719
(1R)-N-benzyl-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129428816
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
N-(1-benzofuran-3-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 80701361
1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43178335
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43312604
4-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-2,6-dibromophenol
CID 103602736
N-[(2-bromophenyl)methyl]-1-cyclopentylethanamine
CID 62632119
N-[(2-bromophenyl)methyl]-1-cyclohexylethanamine
CID 63453704
1-(2-bicyclo[2.2.1]heptanyl)-N-(2-phenylethyl)ethanamine
CID 43178312
(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 129431229

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine (CID 129428903) is (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine is C[C@H](NCc1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine?
The InChIKey is UNNUWZHZFFICRE-ABHRYQDASA-N. The full InChI is InChI=1S/C16H22BrN/c1-11(15-9-12-6-7-13(15)8-12)18-10-14-4-2-3-5-16(14)17/h2-5,11-13,15,18H,6-10H2,1H3/t11-,12-,13-,15-/m0/s1.
What are the key properties of (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine?
(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine has a molecular weight of 308.26 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine is sourced from PubChem (CID 129428903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).