N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine

C14H20BrNO2 — CID 106658906

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESC[C@H](NC1COC(C)(C)OC1)c1ccccc1Br
InChIInChI=1S/C14H20BrNO2/c1-10(12-6-4-5-7-13(12)15)16-11-8-17-14(2,3)18-9-11/h4-7,10-11,16H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyUJUJMOCNQAPQBH-JTQLQIEISA-N
MW314.22 g/mol
LogP3.25
Rot. Bonds3

About N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine

N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 106658906) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID106658906
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESC[C@H](NC1COC(C)(C)OC1)c1ccccc1Br
InChIInChI=1S/C14H20BrNO2/c1-10(12-6-4-5-7-13(12)15)16-11-8-17-14(2,3)18-9-11/h4-7,10-11,16H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyUJUJMOCNQAPQBH-JTQLQIEISA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104585198
N-[1-(2-methoxyphenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104585233
N-[(1R)-1-(2-bromophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 81379198
N-[(1R)-1-(2-bromophenyl)ethyl]oxan-4-amine
CID 81379308
N-[(1S)-1-(2-bromophenyl)ethyl]cycloheptanamine
CID 29266972
N-[(1R)-1-(2-bromophenyl)ethyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562170
N-[(1S)-1-(2-bromophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 81377968
N-[(1S)-1-(2-bromophenyl)ethyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 81383331
N-[1-(2-bromophenyl)ethyl]-2,2-diethyloxan-4-amine
CID 83033053
N-[1-(2-bromophenyl)ethyl]-1-methylpiperidin-4-amine
CID 43215869
N-[1-(2-bromophenyl)ethyl]oxepan-4-amine
CID 65081524
N-[1-(2-bromophenyl)ethyl]-3-(2-methylphenyl)cyclobutan-1-amine
CID 43680086

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 106658906) is N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine is C[C@H](NC1COC(C)(C)OC1)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is UJUJMOCNQAPQBH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(12-6-4-5-7-13(12)15)16-11-8-17-14(2,3)18-9-11/h4-7,10-11,16H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 314.22 g/mol, XLogP of 3.25, 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]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 106658906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).