1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol

C28H34FN3O2 — CID 22599957

IUPAC1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
SMILESCc1cc(C)c(OCC(O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(N)c1
InChIInChI=1S/C28H34FN3O2/c1-20-15-21(2)28(27(30)16-20)34-19-26(33)18-31-11-13-32(14-12-31)25-9-5-23(6-10-25)17-22-3-7-24(29)8-4-22/h3-10,15-16,26,33H,11-14,17-19,30H2,1-2H3
InChIKeyNMCQRXHRBRIOLQ-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.18
Rot. Bonds8

About 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol

1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 22599957) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
PubChem CID22599957
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Name1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
SMILESCc1cc(C)c(OCC(O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(N)c1
InChIInChI=1S/C28H34FN3O2/c1-20-15-21(2)28(27(30)16-20)34-19-26(33)18-31-11-13-32(14-12-31)25-9-5-23(6-10-25)17-22-3-7-24(29)8-4-22/h3-10,15-16,26,33H,11-14,17-19,30H2,1-2H3
InChIKeyNMCQRXHRBRIOLQ-UHFFFAOYSA-N
XLogP4.18
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
CID 21349945
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 2133676
6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one
CID 70253404
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7195398
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-morpholin-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol;hydrochloride
CID 11971912
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 126476542

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol (CID 22599957) is 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol is Cc1cc(C)c(OCC(O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(N)c1.
What is the InChIKey of 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is NMCQRXHRBRIOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-20-15-21(2)28(27(30)16-20)34-19-26(33)18-31-11-13-32(14-12-31)25-9-5-23(6-10-25)17-22-3-7-24(29)8-4-22/h3-10,15-16,26,33H,11-14,17-19,30H2,1-2H3.
What are the key properties of 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol?
1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 463.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 22599957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).