N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride

C22H31Cl2FN2O — CID 89123737

IUPACN',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNC1CC1c1ccc(OCc2cccc(F)c2)cc1.Cl.Cl
InChIInChI=1S/C22H29FN2O.2ClH/c1-3-25(4-2)13-12-24-22-15-21(22)18-8-10-20(11-9-18)26-16-17-6-5-7-19(23)14-17;;/h5-11,14,21-22,24H,3-4,12-13,15-16H2,1-2H3;2*1H
InChIKeyYLDPLIIMSRKCFV-UHFFFAOYSA-N
MW429.41 g/mol
LogP5.04
Rot. Bonds10

About N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride

N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 89123737) has the molecular formula C22H31Cl2FN2O and a molecular weight of 429.41 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride
PubChem CID89123737
Molecular FormulaC22H31Cl2FN2O
Molecular Weight429.41 g/mol
Exact Mass428.18
IUPAC NameN',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNC1CC1c1ccc(OCc2cccc(F)c2)cc1.Cl.Cl
InChIInChI=1S/C22H29FN2O.2ClH/c1-3-25(4-2)13-12-24-22-15-21(22)18-8-10-20(11-9-18)26-16-17-6-5-7-19(23)14-17;;/h5-11,14,21-22,24H,3-4,12-13,15-16H2,1-2H3;2*1H
InChIKeyYLDPLIIMSRKCFV-UHFFFAOYSA-N
XLogP5.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride with MolForge

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Related Compounds

N',N'-diethyl-N-[(1R,2S)-2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine
CID 51034806
trans-(1R,2S)-2-[4-[(3-fluorophenyl)methoxy]phenyl]-N-(1,3,4-oxadiazol-2-ylmethyl)cyclopropan-1-amine
CID 151289987
2-[[(1S,2R)-2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67449223
N',N'-diethyl-N-[(1S)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]ethane-1,2-diamine
CID 70958641
3-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]propanamide
CID 52918686
trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride
CID 89123889
N',N'-diethyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4720658
N',N'-diethyl-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 43566239
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950
2-(4-phenylmethoxyphenyl)-N-(piperidin-4-ylmethyl)cyclopropan-1-amine
CID 78097199
trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 66571361
1-butyl-4-[(3-fluorophenyl)methoxy]benzene
CID 162218759

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride (CID 89123737) is N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride is CCN(CC)CCNC1CC1c1ccc(OCc2cccc(F)c2)cc1.Cl.Cl.
What is the InChIKey of N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is YLDPLIIMSRKCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O.2ClH/c1-3-25(4-2)13-12-24-22-15-21(22)18-8-10-20(11-9-18)26-16-17-6-5-7-19(23)14-17;;/h5-11,14,21-22,24H,3-4,12-13,15-16H2,1-2H3;2*1H.
What are the key properties of N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride?
N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 429.41 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 89123737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).