4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline

C14H20BrNO2 — CID 66817886

IUPAC4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline
SMILESCc1cc(NC[C@H]2COC(C)(C)O2)cc(C)c1Br
InChIInChI=1S/C14H20BrNO2/c1-9-5-11(6-10(2)13(9)15)16-7-12-8-17-14(3,4)18-12/h5-6,12,16H,7-8H2,1-4H3/t12-/m0/s1
InChIKeyGWABZWKUSMMZIK-LBPRGKRZSA-N
MW314.22 g/mol
LogP3.63
Rot. Bonds3

About 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline

4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline (PubChem CID 66817886) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline
PubChem CID66817886
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline
SMILESCc1cc(NC[C@H]2COC(C)(C)O2)cc(C)c1Br
InChIInChI=1S/C14H20BrNO2/c1-9-5-11(6-10(2)13(9)15)16-7-12-8-17-14(3,4)18-12/h5-6,12,16H,7-8H2,1-4H3/t12-/m0/s1
InChIKeyGWABZWKUSMMZIK-LBPRGKRZSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline?
The IUPAC name of 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline (CID 66817886) is 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline?
The canonical SMILES for 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline is Cc1cc(NC[C@H]2COC(C)(C)O2)cc(C)c1Br.
What is the InChIKey of 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline?
The InChIKey is GWABZWKUSMMZIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9-5-11(6-10(2)13(9)15)16-7-12-8-17-14(3,4)18-12/h5-6,12,16H,7-8H2,1-4H3/t12-/m0/s1.
What are the key properties of 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline?
4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline has a molecular weight of 314.22 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline is sourced from PubChem (CID 66817886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).