2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine

C23H29Cl2NO — CID 54113039

IUPAC2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(C2(C)C(Cl)(Cl)C2(C)c2ccccc2)cc1
InChIInChI=1S/C23H29Cl2NO/c1-5-26(6-2)16-17-27-20-14-12-19(13-15-20)22(4)21(3,23(22,24)25)18-10-8-7-9-11-18/h7-15H,5-6,16-17H2,1-4H3
InChIKeyNIKODSLHKLULHU-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.81
Rot. Bonds8

About 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine

2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine (PubChem CID 54113039) has the molecular formula C23H29Cl2NO and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine
PubChem CID54113039
Molecular FormulaC23H29Cl2NO
Molecular Weight406.40 g/mol
Exact Mass405.16
IUPAC Name2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(C2(C)C(Cl)(Cl)C2(C)c2ccccc2)cc1
InChIInChI=1S/C23H29Cl2NO/c1-5-26(6-2)16-17-27-20-14-12-19(13-15-20)22(4)21(3,23(22,24)25)18-10-8-7-9-11-18/h7-15H,5-6,16-17H2,1-4H3
InChIKeyNIKODSLHKLULHU-UHFFFAOYSA-N
XLogP5.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
2-[4-[3-(4-chlorophenyl)-5-phenylphenyl]phenoxy]-N,N-diethylethanamine
CID 160547333
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenyl-3,4-dihydro-2H-naphthalen-1-ol
CID 15755
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
3-[4-[2-(diethylamino)ethoxy]phenyl]-2,3-diphenylprop-2-en-1-amine
CID 54115203
N,N-diethyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanamine
CID 10490742
2-[4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine
CID 71776885

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine (CID 54113039) is 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc(C2(C)C(Cl)(Cl)C2(C)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine?
The InChIKey is NIKODSLHKLULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2NO/c1-5-26(6-2)16-17-27-20-14-12-19(13-15-20)22(4)21(3,23(22,24)25)18-10-8-7-9-11-18/h7-15H,5-6,16-17H2,1-4H3.
What are the key properties of 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine?
2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine has a molecular weight of 406.40 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dichloro-1,3-dimethyl-3-phenylcyclopropyl)phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 54113039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).