(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine

C19H22BrClN2O — CID 135290299

IUPAC(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine
SMILESCC1(C)CC[C@@H](c2cc(OCc3ccccc3)c(Cl)cc2Br)N1N
InChIInChI=1S/C19H22BrClN2O/c1-19(2)9-8-17(23(19)22)14-10-18(16(21)11-15(14)20)24-12-13-6-4-3-5-7-13/h3-7,10-11,17H,8-9,12,22H2,1-2H3/t17-/m0/s1
InChIKeyQZYLRFHVZKWXAU-KRWDZBQOSA-N
MW409.76 g/mol
LogP5.47
Rot. Bonds4

About (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine

(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine (PubChem CID 135290299) has the molecular formula C19H22BrClN2O and a molecular weight of 409.76 g/mol. Its IUPAC name is (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine.

Molecular Properties

Compound Name(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine
PubChem CID135290299
Molecular FormulaC19H22BrClN2O
Molecular Weight409.76 g/mol
Exact Mass408.06
IUPAC Name(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine
SMILESCC1(C)CC[C@@H](c2cc(OCc3ccccc3)c(Cl)cc2Br)N1N
InChIInChI=1S/C19H22BrClN2O/c1-19(2)9-8-17(23(19)22)14-10-18(16(21)11-15(14)20)24-12-13-6-4-3-5-7-13/h3-7,10-11,17H,8-9,12,22H2,1-2H3/t17-/m0/s1
InChIKeyQZYLRFHVZKWXAU-KRWDZBQOSA-N
XLogP5.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.76
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine
CID 146515361
5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine
CID 135296695
5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135297112
ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 140905883
5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidine
CID 135290304
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
5-[2-bromo-5-(2-cyclopropylethoxy)-4-phenylmethoxyphenyl]-2,2-dimethylpyrrolidine
CID 150294144
ethyl 10-chloro-15-oxo-9-phenylmethoxyspiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylate
CID 135296782
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486
(7S)-7-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042770
4-bromo-2-(2,2-difluorocyclopropyl)-1-phenylmethoxybenzene
CID 156555603
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine?
The IUPAC name of (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine (CID 135290299) is (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine.
What is the SMILES notation for (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine?
The canonical SMILES for (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine is CC1(C)CC[C@@H](c2cc(OCc3ccccc3)c(Cl)cc2Br)N1N.
What is the InChIKey of (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine?
The InChIKey is QZYLRFHVZKWXAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22BrClN2O/c1-19(2)9-8-17(23(19)22)14-10-18(16(21)11-15(14)20)24-12-13-6-4-3-5-7-13/h3-7,10-11,17H,8-9,12,22H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine?
(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine has a molecular weight of 409.76 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine is sourced from PubChem (CID 135290299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).