2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline

C18H28BrNO — CID 63506832

IUPAC2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline
SMILESCC1CCC(C(C)C)C(OCCNc2ccccc2Br)C1
InChIInChI=1S/C18H28BrNO/c1-13(2)15-9-8-14(3)12-18(15)21-11-10-20-17-7-5-4-6-16(17)19/h4-7,13-15,18,20H,8-12H2,1-3H3
InChIKeyOUCCEIOTLCTBQE-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.34
Rot. Bonds6

About 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline

2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline (PubChem CID 63506832) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline
PubChem CID63506832
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline
SMILESCC1CCC(C(C)C)C(OCCNc2ccccc2Br)C1
InChIInChI=1S/C18H28BrNO/c1-13(2)15-9-8-14(3)12-18(15)21-11-10-20-17-7-5-4-6-16(17)19/h4-7,13-15,18,20H,8-12H2,1-3H3
InChIKeyOUCCEIOTLCTBQE-UHFFFAOYSA-N
XLogP5.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline
CID 63506341
N-(cyclopropylmethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanamine
CID 62572050
N-(furan-2-ylmethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanamine
CID 62571265
(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 22883721
N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-thiophen-2-ylethanamine
CID 63506181
4-methyl-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]pentan-1-amine
CID 63505523
1-cyclopropyl-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]ethanamine
CID 55088055
N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]pentan-2-amine
CID 55194368
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
N-tert-butyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybutan-1-amine
CID 62445917
(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane
CID 59927770

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline (CID 63506832) is 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline is CC1CCC(C(C)C)C(OCCNc2ccccc2Br)C1.
What is the InChIKey of 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline?
The InChIKey is OUCCEIOTLCTBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-13(2)15-9-8-14(3)12-18(15)21-11-10-20-17-7-5-4-6-16(17)19/h4-7,13-15,18,20H,8-12H2,1-3H3.
What are the key properties of 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline?
2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline has a molecular weight of 354.33 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline is sourced from PubChem (CID 63506832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).