N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine

C17H24BrNO — CID 81383561

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(N[C@@H](C)c2ccccc2Br)C12CCC2
InChIInChI=1S/C17H24BrNO/c1-3-20-16-11-15(17(16)9-6-10-17)19-12(2)13-7-4-5-8-14(13)18/h4-5,7-8,12,15-16,19H,3,6,9-11H2,1-2H3/t12-,15?,16?/m0/s1
InChIKeyFIPKGMHENNCHJK-JQRITLKVSA-N
MW338.29 g/mol
LogP4.45
Rot. Bonds5

About N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine

N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 81383561) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID81383561
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(N[C@@H](C)c2ccccc2Br)C12CCC2
InChIInChI=1S/C17H24BrNO/c1-3-20-16-11-15(17(16)9-6-10-17)19-12(2)13-7-4-5-8-14(13)18/h4-5,7-8,12,15-16,19H,3,6,9-11H2,1-2H3/t12-,15?,16?/m0/s1
InChIKeyFIPKGMHENNCHJK-JQRITLKVSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 81360005
N-[1-(4-bromophenyl)ethyl]-3-ethoxyspiro[3.4]octan-1-amine
CID 64865209
N-[1-(3-bromophenyl)ethyl]-3-ethoxyspiro[3.4]octan-1-amine
CID 64865194
3-ethoxy-N-[(1S)-1-pyridin-4-ylethyl]spiro[3.3]heptan-1-amine
CID 81406128
3-ethoxy-N-[1-(5-methylfuran-2-yl)ethyl]spiro[3.3]heptan-1-amine
CID 65295193
3-ethoxy-N-[(1S)-1-thiophen-2-ylethyl]spiro[3.5]nonan-1-amine
CID 81398155
3-ethoxy-N-[1-(3-fluorophenyl)ethyl]spiro[3.3]heptan-1-amine
CID 65295481
3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine
CID 65295588
3-ethoxy-N-(4-methylpentan-2-yl)spiro[3.3]heptan-1-amine
CID 65294896
3-ethoxy-2,2-dimethyl-N-[1-(2-methylphenyl)ethyl]cyclobutan-1-amine
CID 64852089
N-(1-cyclobutylethyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 115723734
N-[(1R)-1-(2-bromophenyl)ethyl]-2,2-dimethylcyclopentan-1-amine
CID 81379211

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine (CID 81383561) is N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine is CCOC1CC(N[C@@H](C)c2ccccc2Br)C12CCC2.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is FIPKGMHENNCHJK-JQRITLKVSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-3-20-16-11-15(17(16)9-6-10-17)19-12(2)13-7-4-5-8-14(13)18/h4-5,7-8,12,15-16,19H,3,6,9-11H2,1-2H3/t12-,15?,16?/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 338.29 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 81383561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).