5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline

C15H22BrNO — CID 114380858

IUPAC5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
SMILESCC1CCC(OCc2ccc(Br)cc2N)CC1C
InChIInChI=1S/C15H22BrNO/c1-10-3-6-14(7-11(10)2)18-9-12-4-5-13(16)8-15(12)17/h4-5,8,10-11,14H,3,6-7,9,17H2,1-2H3
InChIKeyPLSYIZZPBHWWJV-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.37
Rot. Bonds3

About 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline

5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline (PubChem CID 114380858) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
PubChem CID114380858
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
SMILESCC1CCC(OCc2ccc(Br)cc2N)CC1C
InChIInChI=1S/C15H22BrNO/c1-10-3-6-14(7-11(10)2)18-9-12-4-5-13(16)8-15(12)17/h4-5,8,10-11,14H,3,6-7,9,17H2,1-2H3
InChIKeyPLSYIZZPBHWWJV-UHFFFAOYSA-N
XLogP4.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
CID 64746287
1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine
CID 102773703
4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide
CID 114482283
3-[(3,4-dimethylcyclohexyl)oxymethyl]quinolin-2-amine
CID 64744814
3-[(5-bromo-2-methoxyphenyl)methoxy]cyclopentan-1-amine
CID 79465786
2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64744378
1-bromo-3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzene
CID 79702210
2,6-dichloro-3-[(3,4-dimethylcyclohexyl)oxymethyl]pyridine
CID 106994606
4-bromo-2-fluoro-1-[(3-methylcyclohexyl)oxymethyl]benzene
CID 63458710
[5-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methanol
CID 64738178
1-[3-[(3,4-dimethylcyclohexyl)oxymethyl]-4-methoxyphenyl]ethanamine
CID 64746522
5-bromo-2-(cyclopropylmethyl)aniline
CID 105483648

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline?
The IUPAC name of 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline (CID 114380858) is 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline.
What is the SMILES notation for 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline?
The canonical SMILES for 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline is CC1CCC(OCc2ccc(Br)cc2N)CC1C.
What is the InChIKey of 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline?
The InChIKey is PLSYIZZPBHWWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10-3-6-14(7-11(10)2)18-9-12-4-5-13(16)8-15(12)17/h4-5,8,10-11,14H,3,6-7,9,17H2,1-2H3.
What are the key properties of 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline?
5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline is sourced from PubChem (CID 114380858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).