2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol

C17H17BrClNO — CID 24785744

IUPAC2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol
SMILESCN1C[C@H](c2cc(Cl)ccc2O)[C@@H](c2ccccc2Br)C1
InChIInChI=1S/C17H17BrClNO/c1-20-9-14(12-4-2-3-5-16(12)18)15(10-20)13-8-11(19)6-7-17(13)21/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyNXKADSGVHJFCNG-HUUCEWRRSA-N
MW366.69 g/mol
LogP4.62
Rot. Bonds2

About 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol

2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol (PubChem CID 24785744) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol
PubChem CID24785744
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol
SMILESCN1C[C@H](c2cc(Cl)ccc2O)[C@@H](c2ccccc2Br)C1
InChIInChI=1S/C17H17BrClNO/c1-20-9-14(12-4-2-3-5-16(12)18)15(10-20)13-8-11(19)6-7-17(13)21/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyNXKADSGVHJFCNG-HUUCEWRRSA-N
XLogP4.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol
CID 59381221
2-[4-(5-Chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol
CID 72282839
(3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine
CID 134954398
[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide
CID 10203665
[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10203666
N-Methyl-N-tert.butyl-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropylamine
CID 20097342
4-Chloro-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol
CID 22484100
2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol
CID 24880942
2-[4-(2-Bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol
CID 53435048
4-chloro-2-[(3R,4R)-4-(2-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol
CID 56948023
2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol
CID 56948024
4-chloro-2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol
CID 57429577

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol?
The IUPAC name of 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol (CID 24785744) is 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol.
What is the SMILES notation for 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol?
The canonical SMILES for 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol is CN1C[C@H](c2cc(Cl)ccc2O)[C@@H](c2ccccc2Br)C1.
What is the InChIKey of 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol?
The InChIKey is NXKADSGVHJFCNG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-20-9-14(12-4-2-3-5-16(12)18)15(10-20)13-8-11(19)6-7-17(13)21/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol?
2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol has a molecular weight of 366.69 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol is sourced from PubChem (CID 24785744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).