3-bromo-2-(cyclohexylmethoxymethyl)aniline

C14H20BrNO — CID 62382740

IUPAC3-bromo-2-(cyclohexylmethoxymethyl)aniline
SMILESNc1cccc(Br)c1COCC1CCCCC1
InChIInChI=1S/C14H20BrNO/c15-13-7-4-8-14(16)12(13)10-17-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10,16H2
InChIKeyUJLQGUYTPQYFPL-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.13
Rot. Bonds4

About 3-bromo-2-(cyclohexylmethoxymethyl)aniline

3-bromo-2-(cyclohexylmethoxymethyl)aniline (PubChem CID 62382740) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-bromo-2-(cyclohexylmethoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(cyclohexylmethoxymethyl)aniline
PubChem CID62382740
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-bromo-2-(cyclohexylmethoxymethyl)aniline
SMILESNc1cccc(Br)c1COCC1CCCCC1
InChIInChI=1S/C14H20BrNO/c15-13-7-4-8-14(16)12(13)10-17-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10,16H2
InChIKeyUJLQGUYTPQYFPL-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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-(cyclohexylmethoxymethyl)aniline?
The IUPAC name of 3-bromo-2-(cyclohexylmethoxymethyl)aniline (CID 62382740) is 3-bromo-2-(cyclohexylmethoxymethyl)aniline.
What is the SMILES notation for 3-bromo-2-(cyclohexylmethoxymethyl)aniline?
The canonical SMILES for 3-bromo-2-(cyclohexylmethoxymethyl)aniline is Nc1cccc(Br)c1COCC1CCCCC1.
What is the InChIKey of 3-bromo-2-(cyclohexylmethoxymethyl)aniline?
The InChIKey is UJLQGUYTPQYFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c15-13-7-4-8-14(16)12(13)10-17-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10,16H2.
What are the key properties of 3-bromo-2-(cyclohexylmethoxymethyl)aniline?
3-bromo-2-(cyclohexylmethoxymethyl)aniline has a molecular weight of 298.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(cyclohexylmethoxymethyl)aniline is sourced from PubChem (CID 62382740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).