1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine

C22H28BrN3 — CID 150493471

IUPAC1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccccc2[C@H]2CCCN2c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H28BrN3/c1-24-13-15-25(16-14-24)17-18-5-2-3-6-21(18)22-7-4-12-26(22)20-10-8-19(23)9-11-20/h2-3,5-6,8-11,22H,4,7,12-17H2,1H3/t22-/m1/s1
InChIKeyHWHBCENCQOTTOY-JOCHJYFZSA-N
MW414.39 g/mol
LogP4.54
Rot. Bonds4

About 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine

1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine (PubChem CID 150493471) has the molecular formula C22H28BrN3 and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine
PubChem CID150493471
Molecular FormulaC22H28BrN3
Molecular Weight414.39 g/mol
Exact Mass413.15
IUPAC Name1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccccc2[C@H]2CCCN2c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H28BrN3/c1-24-13-15-25(16-14-24)17-18-5-2-3-6-21(18)22-7-4-12-26(22)20-10-8-19(23)9-11-20/h2-3,5-6,8-11,22H,4,7,12-17H2,1H3/t22-/m1/s1
InChIKeyHWHBCENCQOTTOY-JOCHJYFZSA-N
XLogP4.54
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-bromophenyl)-2-(2-cyclopropylphenyl)pyrrolidine
CID 150696992
4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine
CID 152734987
2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropan-1-amine
CID 140875365
(4-bromophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725476
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
6-(4-bromophenyl)-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
CID 22116897
4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
CID 166072778
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2,3-dihydro-1H-indole
CID 113277962
2-bromo-5-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]pyridine
CID 151362991
4-(4-bromophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
CID 25188277

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine (CID 150493471) is 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine is CN1CCN(Cc2ccccc2[C@H]2CCCN2c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine?
The InChIKey is HWHBCENCQOTTOY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28BrN3/c1-24-13-15-25(16-14-24)17-18-5-2-3-6-21(18)22-7-4-12-26(22)20-10-8-19(23)9-11-20/h2-3,5-6,8-11,22H,4,7,12-17H2,1H3/t22-/m1/s1.
What are the key properties of 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine?
1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine has a molecular weight of 414.39 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2R)-1-(4-bromophenyl)pyrrolidin-2-yl]phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 150493471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).