3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline

C17H26BrNO — CID 43349782

IUPAC3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline
SMILESCC1CCC(C(C)C)C(OCc2c(N)cccc2Br)C1
InChIInChI=1S/C17H26BrNO/c1-11(2)13-8-7-12(3)9-17(13)20-10-14-15(18)5-4-6-16(14)19/h4-6,11-13,17H,7-10,19H2,1-3H3
InChIKeyCIWYAKKAGWSTPT-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.01
Rot. Bonds4

About 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline

3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline (PubChem CID 43349782) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline
PubChem CID43349782
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline
SMILESCC1CCC(C(C)C)C(OCc2c(N)cccc2Br)C1
InChIInChI=1S/C17H26BrNO/c1-11(2)13-8-7-12(3)9-17(13)20-10-14-15(18)5-4-6-16(14)19/h4-6,11-13,17H,7-10,19H2,1-3H3
InChIKeyCIWYAKKAGWSTPT-UHFFFAOYSA-N
XLogP5.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline?
The IUPAC name of 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline (CID 43349782) is 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline?
The canonical SMILES for 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline is CC1CCC(C(C)C)C(OCc2c(N)cccc2Br)C1.
What is the InChIKey of 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline?
The InChIKey is CIWYAKKAGWSTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-11(2)13-8-7-12(3)9-17(13)20-10-14-15(18)5-4-6-16(14)19/h4-6,11-13,17H,7-10,19H2,1-3H3.
What are the key properties of 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline?
3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline has a molecular weight of 340.31 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]aniline is sourced from PubChem (CID 43349782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).