4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline

C17H25BrClN — CID 63423181

IUPAC4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
SMILESCCC(C)(C)C1CCC(Nc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClN/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-10-7-13(18)11-15(16)19/h7,10-12,14,20H,4-6,8-9H2,1-3H3
InChIKeyOMHQRZJTWVAHFT-UHFFFAOYSA-N
MW358.75 g/mol
LogP6.51
Rot. Bonds4

About 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline

4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline (PubChem CID 63423181) has the molecular formula C17H25BrClN and a molecular weight of 358.75 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
PubChem CID63423181
Molecular FormulaC17H25BrClN
Molecular Weight358.75 g/mol
Exact Mass357.09
IUPAC Name4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
SMILESCCC(C)(C)C1CCC(Nc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClN/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-10-7-13(18)11-15(16)19/h7,10-12,14,20H,4-6,8-9H2,1-3H3
InChIKeyOMHQRZJTWVAHFT-UHFFFAOYSA-N
XLogP6.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.75
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline (CID 63423181) is 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline is CCC(C)(C)C1CCC(Nc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The InChIKey is OMHQRZJTWVAHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClN/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-10-7-13(18)11-15(16)19/h7,10-12,14,20H,4-6,8-9H2,1-3H3.
What are the key properties of 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline has a molecular weight of 358.75 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline is sourced from PubChem (CID 63423181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).