(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride

C22H29BrClN3O — CID 67064814

IUPAC(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C22H28BrN3O.ClH/c23-18-5-1-16(2-6-18)15-27-20-7-3-17(4-8-20)21-13-22(21)25-10-12-26-11-9-19(24)14-26;/h1-8,19,21-22,25H,9-15,24H2;1H/t19-,21+,22-;/m1./s1
InChIKeySCHVDTDTVQEDRG-VZOQGOGTSA-N
MW466.85 g/mol
LogP3.93
Rot. Bonds8

About (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride

(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 67064814) has the molecular formula C22H29BrClN3O and a molecular weight of 466.85 g/mol. Its IUPAC name is (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
PubChem CID67064814
Molecular FormulaC22H29BrClN3O
Molecular Weight466.85 g/mol
Exact Mass465.12
IUPAC Name(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C22H28BrN3O.ClH/c23-18-5-1-16(2-6-18)15-27-20-7-3-17(4-8-20)21-13-22(21)25-10-12-26-11-9-19(24)14-26;/h1-8,19,21-22,25H,9-15,24H2;1H/t19-,21+,22-;/m1./s1
InChIKeySCHVDTDTVQEDRG-VZOQGOGTSA-N
XLogP3.93
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-[[(1S)-2-phenylcyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
CID 162322096
1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
CID 77219986
trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride
CID 89123889
(3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
CID 162304750
(3R)-1-[2-[[(1S)-2-[4-(3-methoxyphenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 70959568
(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 51035129
1-[2-[[(1R,2S)-2-[6-(4-chlorophenyl)-3-pyridinyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 67064903
1-[2-[[2-[6-(3-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 67064892
(3S)-1-[2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 51034903
N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
CID 140818607
1-[(4-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 75994008
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride (CID 67064814) is (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccc(Br)cc3)cc2)C1.
What is the InChIKey of (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is SCHVDTDTVQEDRG-VZOQGOGTSA-N. The full InChI is InChI=1S/C22H28BrN3O.ClH/c23-18-5-1-16(2-6-18)15-27-20-7-3-17(4-8-20)21-13-22(21)25-10-12-26-11-9-19(24)14-26;/h1-8,19,21-22,25H,9-15,24H2;1H/t19-,21+,22-;/m1./s1.
What are the key properties of (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride?
(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 466.85 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 67064814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).