4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine

C24H39BrN2O — CID 23029221

IUPAC4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine
SMILESCCN(CC)C1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)CC1
InChIInChI=1S/C24H39BrN2O/c1-4-27(5-2)22-8-6-19(7-9-22)12-14-26-15-13-20(18-26)16-21-17-23(28-3)10-11-24(21)25/h10-11,17,19-20,22H,4-9,12-16,18H2,1-3H3
InChIKeyUMKFKTRFLOKIRA-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.61
Rot. Bonds9

About 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine

4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine (PubChem CID 23029221) has the molecular formula C24H39BrN2O and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine
PubChem CID23029221
Molecular FormulaC24H39BrN2O
Molecular Weight451.49 g/mol
Exact Mass450.22
IUPAC Name4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine
SMILESCCN(CC)C1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)CC1
InChIInChI=1S/C24H39BrN2O/c1-4-27(5-2)22-8-6-19(7-9-22)12-14-26-15-13-20(18-26)16-21-17-23(28-3)10-11-24(21)25/h10-11,17,19-20,22H,4-9,12-16,18H2,1-3H3
InChIKeyUMKFKTRFLOKIRA-UHFFFAOYSA-N
XLogP5.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
CID 23028954
N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 23029208
4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 23029926
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylpiperidine-1-carboxamide
CID 23028941
methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 23029502
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine
CID 23029326
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide
CID 23029105
1-[3-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029604

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine?
The IUPAC name of 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine (CID 23029221) is 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine.
What is the SMILES notation for 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine?
The canonical SMILES for 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine is CCN(CC)C1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)CC1.
What is the InChIKey of 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine?
The InChIKey is UMKFKTRFLOKIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrN2O/c1-4-27(5-2)22-8-6-19(7-9-22)12-14-26-15-13-20(18-26)16-21-17-23(28-3)10-11-24(21)25/h10-11,17,19-20,22H,4-9,12-16,18H2,1-3H3.
What are the key properties of 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine?
4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine has a molecular weight of 451.49 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine is sourced from PubChem (CID 23029221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).