4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline

C14H20BrNO — CID 116521095

IUPAC4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline
SMILESCc1cc(NCC2CCC(C)(C)O2)ccc1Br
InChIInChI=1S/C14H20BrNO/c1-10-8-11(4-5-13(10)15)16-9-12-6-7-14(2,3)17-12/h4-5,8,12,16H,6-7,9H2,1-3H3
InChIKeyAOORJYSSHWJIOW-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.13
Rot. Bonds3

About 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline

4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline (PubChem CID 116521095) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline
PubChem CID116521095
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline
SMILESCc1cc(NCC2CCC(C)(C)O2)ccc1Br
InChIInChI=1S/C14H20BrNO/c1-10-8-11(4-5-13(10)15)16-9-12-6-7-14(2,3)17-12/h4-5,8,12,16H,6-7,9H2,1-3H3
InChIKeyAOORJYSSHWJIOW-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897283
4-[(5,5-dimethyloxolan-2-yl)methylamino]benzamide
CID 116521105
4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline
CID 116521184
N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline
CID 116521401
2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline
CID 107599198
4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897684
4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107573556
4-bromo-N-[(4-ethylmorpholin-2-yl)methyl]-3-methylaniline
CID 79165325
4-bromo-N-ethyl-3-methylaniline;hydrochloride
CID 75530858
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 116521281
4-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-methoxy-5-methylaniline
CID 116521073
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 116521577

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline (CID 116521095) is 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline is Cc1cc(NCC2CCC(C)(C)O2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline?
The InChIKey is AOORJYSSHWJIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10-8-11(4-5-13(10)15)16-9-12-6-7-14(2,3)17-12/h4-5,8,12,16H,6-7,9H2,1-3H3.
What are the key properties of 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline?
4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline has a molecular weight of 298.22 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline is sourced from PubChem (CID 116521095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).