(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride

C12H17BrCl2N2O — CID 119905237

IUPAC(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C12H16BrClN2O.ClH/c13-11-7-9(14)1-2-12(11)17-6-5-16-4-3-10(15)8-16;/h1-2,7,10H,3-6,8,15H2;1H/t10-;/m1./s1
InChIKeyVYKDNFOAXYCTRX-HNCPQSOCSA-N
MW356.09 g/mol
LogP2.94
Rot. Bonds4

About (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride

(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119905237) has the molecular formula C12H17BrCl2N2O and a molecular weight of 356.09 g/mol. Its IUPAC name is (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119905237
Molecular FormulaC12H17BrCl2N2O
Molecular Weight356.09 g/mol
Exact Mass353.99
IUPAC Name(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C12H16BrClN2O.ClH/c13-11-7-9(14)1-2-12(11)17-6-5-16-4-3-10(15)8-16;/h1-2,7,10H,3-6,8,15H2;1H/t10-;/m1./s1
InChIKeyVYKDNFOAXYCTRX-HNCPQSOCSA-N
XLogP2.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.09
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917465
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpiperazine;hydrochloride
CID 119924404
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-ethylpiperazine
CID 973313
(3R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidin-3-amine
CID 119905432
1-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]piperazine
CID 66195593
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116683883
(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
CID 119904978
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
CID 2935988
(3R)-1-[2-(2-chlorophenoxy)ethyl]piperidin-3-amine
CID 102977398
3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324481

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride (CID 119905237) is (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CCN(CCOc2ccc(Cl)cc2Br)C1.
What is the InChIKey of (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is VYKDNFOAXYCTRX-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16BrClN2O.ClH/c13-11-7-9(14)1-2-12(11)17-6-5-16-4-3-10(15)8-16;/h1-2,7,10H,3-6,8,15H2;1H/t10-;/m1./s1.
What are the key properties of (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride?
(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 356.09 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119905237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).