N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C17H24BrNO2 — CID 81377968

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESC[C@H](NC1CCOC2(CCOCC2)C1)c1ccccc1Br
InChIInChI=1S/C17H24BrNO2/c1-13(15-4-2-3-5-16(15)18)19-14-6-9-21-17(12-14)7-10-20-11-8-17/h2-5,13-14,19H,6-12H2,1H3/t13-,14?/m0/s1
InChIKeyGPZKRSDJZMINNZ-LSLKUGRBSA-N
MW354.29 g/mol
LogP3.83
Rot. Bonds3

About N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 81377968) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID81377968
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESC[C@H](NC1CCOC2(CCOCC2)C1)c1ccccc1Br
InChIInChI=1S/C17H24BrNO2/c1-13(15-4-2-3-5-16(15)18)19-14-6-9-21-17(12-14)7-10-20-11-8-17/h2-5,13-14,19H,6-12H2,1H3/t13-,14?/m0/s1
InChIKeyGPZKRSDJZMINNZ-LSLKUGRBSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2-bromophenyl)ethyl]oxan-4-amine
CID 81379308
N-[1-(2-bromophenyl)ethyl]-2,2-diethyloxan-4-amine
CID 83033053
N-[1-(2-bromophenyl)ethyl]oxepan-4-amine
CID 65081524
N-[(1R)-1-(2-bromophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 81379198
N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658906
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 81352982
N-[(1S)-1-(4-chlorophenyl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 81355317
N-[(1R)-1-(4-bromophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 81360031
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79895601
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-[(1S)-1-(2-bromophenyl)ethyl]cycloheptanamine
CID 29266972
N-phenyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897459

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 81377968) is N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is C[C@H](NC1CCOC2(CCOCC2)C1)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is GPZKRSDJZMINNZ-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-13(15-4-2-3-5-16(15)18)19-14-6-9-21-17(12-14)7-10-20-11-8-17/h2-5,13-14,19H,6-12H2,1H3/t13-,14?/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 354.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 81377968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).