1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride

C28H35Cl2N3O — CID 77219986

IUPAC1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
SMILESCl.Cl.NC1CCN(CCNC2CC2c2ccc(OCc3ccccc3)c(-c3ccccc3)c2)C1
InChIInChI=1S/C28H33N3O.2ClH/c29-24-13-15-31(19-24)16-14-30-27-18-25(27)23-11-12-28(32-20-21-7-3-1-4-8-21)26(17-23)22-9-5-2-6-10-22;;/h1-12,17,24-25,27,30H,13-16,18-20,29H2;2*1H
InChIKeyXRGCDAJNEVAVFN-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.25
Rot. Bonds9

About 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride

1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride (PubChem CID 77219986) has the molecular formula C28H35Cl2N3O and a molecular weight of 500.51 g/mol. Its IUPAC name is 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
PubChem CID77219986
Molecular FormulaC28H35Cl2N3O
Molecular Weight500.51 g/mol
Exact Mass499.22
IUPAC Name1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
SMILESCl.Cl.NC1CCN(CCNC2CC2c2ccc(OCc3ccccc3)c(-c3ccccc3)c2)C1
InChIInChI=1S/C28H33N3O.2ClH/c29-24-13-15-31(19-24)16-14-30-27-18-25(27)23-11-12-28(32-20-21-7-3-1-4-8-21)26(17-23)22-9-5-2-6-10-22;;/h1-12,17,24-25,27,30H,13-16,18-20,29H2;2*1H
InChIKeyXRGCDAJNEVAVFN-UHFFFAOYSA-N
XLogP5.25
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 51035129
(3R)-1-[2-[[(1S)-2-phenylcyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
CID 162322096
5-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]pentanamide
CID 67114740
tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid
CID 70944856
(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
CID 67064814
(3R)-1-[2-[[(1S)-2-[4-(3-methoxyphenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 70959568
(3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
CID 162304750
(3S)-1-[2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 51034903
1-[2-[[2-[6-(3-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 67064892
trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride
CID 89123889
(3R)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 67397899
1-[2-[[2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 67064883

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride?
The IUPAC name of 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride (CID 77219986) is 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride is Cl.Cl.NC1CCN(CCNC2CC2c2ccc(OCc3ccccc3)c(-c3ccccc3)c2)C1.
What is the InChIKey of 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride?
The InChIKey is XRGCDAJNEVAVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O.2ClH/c29-24-13-15-31(19-24)16-14-30-27-18-25(27)23-11-12-28(32-20-21-7-3-1-4-8-21)26(17-23)22-9-5-2-6-10-22;;/h1-12,17,24-25,27,30H,13-16,18-20,29H2;2*1H.
What are the key properties of 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride?
1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride has a molecular weight of 500.51 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 77219986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).