3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine

C24H31Br2N — CID 70242715

IUPAC3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCc1ccc(C2C(Br)CCCC2Br)cc1)CCc1ccccc1
InChIInChI=1S/C24H31Br2N/c1-27(18-16-19-7-3-2-4-8-19)17-6-9-20-12-14-21(15-13-20)24-22(25)10-5-11-23(24)26/h2-4,7-8,12-15,22-24H,5-6,9-11,16-18H2,1H3
InChIKeyFOGSUUJCIMHGMW-UHFFFAOYSA-N
MW493.33 g/mol
LogP6.59
Rot. Bonds8

About 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine

3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine (PubChem CID 70242715) has the molecular formula C24H31Br2N and a molecular weight of 493.33 g/mol. Its IUPAC name is 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
PubChem CID70242715
Molecular FormulaC24H31Br2N
Molecular Weight493.33 g/mol
Exact Mass491.08
IUPAC Name3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCc1ccc(C2C(Br)CCCC2Br)cc1)CCc1ccccc1
InChIInChI=1S/C24H31Br2N/c1-27(18-16-19-7-3-2-4-8-19)17-6-9-20-12-14-21(15-13-20)24-22(25)10-5-11-23(24)26/h2-4,7-8,12-15,22-24H,5-6,9-11,16-18H2,1H3
InChIKeyFOGSUUJCIMHGMW-UHFFFAOYSA-N
XLogP6.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine (CID 70242715) is 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine is CN(CCCc1ccc(C2C(Br)CCCC2Br)cc1)CCc1ccccc1.
What is the InChIKey of 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The InChIKey is FOGSUUJCIMHGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Br2N/c1-27(18-16-19-7-3-2-4-8-19)17-6-9-20-12-14-21(15-13-20)24-22(25)10-5-11-23(24)26/h2-4,7-8,12-15,22-24H,5-6,9-11,16-18H2,1H3.
What are the key properties of 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine has a molecular weight of 493.33 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 70242715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).