1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride

C17H20BrClN2O — CID 170456534

IUPAC1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2ccc(Br)cc2Oc2ccccc2)C1
InChIInChI=1S/C17H19BrN2O.ClH/c18-14-7-6-13(11-20-9-8-15(19)12-20)17(10-14)21-16-4-2-1-3-5-16;/h1-7,10,15H,8-9,11-12,19H2;1H
InChIKeySUVBPJDSSHGBBV-UHFFFAOYSA-N
MW383.72 g/mol
LogP4.20
Rot. Bonds4

About 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride

1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 170456534) has the molecular formula C17H20BrClN2O and a molecular weight of 383.72 g/mol. Its IUPAC name is 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID170456534
Molecular FormulaC17H20BrClN2O
Molecular Weight383.72 g/mol
Exact Mass382.04
IUPAC Name1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2ccc(Br)cc2Oc2ccccc2)C1
InChIInChI=1S/C17H19BrN2O.ClH/c18-14-7-6-13(11-20-9-8-15(19)12-20)17(10-14)21-16-4-2-1-3-5-16;/h1-7,10,15H,8-9,11-12,19H2;1H
InChIKeySUVBPJDSSHGBBV-UHFFFAOYSA-N
XLogP4.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.72
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-2-phenoxyphenyl)methyl]-N-methylpiperidin-4-amine
CID 170453704
1-[(4-bromo-2-phenoxyphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 170453683
1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119909997
1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 59681853
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910008
1-[(4-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 75994008
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
(3R)-1-[(4-bromo-2-morpholin-4-ylphenyl)methyl]pyrrolidin-3-amine
CID 120833970
(3S)-1-[[3-(2-methoxyphenoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 162331548
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327
3-[5-bromo-2-(piperidin-1-ylmethyl)phenoxy]pyridine
CID 68851049

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 170456534) is 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.NC1CCN(Cc2ccc(Br)cc2Oc2ccccc2)C1.
What is the InChIKey of 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is SUVBPJDSSHGBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O.ClH/c18-14-7-6-13(11-20-9-8-15(19)12-20)17(10-14)21-16-4-2-1-3-5-16;/h1-7,10,15H,8-9,11-12,19H2;1H.
What are the key properties of 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 383.72 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 170456534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).