(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol

C29H36FN3O2 — CID 21349945

IUPAC(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
SMILESCc1cc(OC[C@H](O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(C)c(C)c1N
InChIInChI=1S/C29H36FN3O2/c1-20-16-28(21(2)22(3)29(20)31)35-19-27(34)18-32-12-14-33(15-13-32)26-10-6-24(7-11-26)17-23-4-8-25(30)9-5-23/h4-11,16,27,34H,12-15,17-19,31H2,1-3H3/t27-/m1/s1
InChIKeyBNGQNTZNOYCZSU-HHHXNRCGSA-N
MW477.62 g/mol
LogP4.49
Rot. Bonds8

About (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol

(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 21349945) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
PubChem CID21349945
Molecular FormulaC29H36FN3O2
Molecular Weight477.62 g/mol
Exact Mass477.28
IUPAC Name(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
SMILESCc1cc(OC[C@H](O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(C)c(C)c1N
InChIInChI=1S/C29H36FN3O2/c1-20-16-28(21(2)22(3)29(20)31)35-19-27(34)18-32-12-14-33(15-13-32)26-10-6-24(7-11-26)17-23-4-8-25(30)9-5-23/h4-11,16,27,34H,12-15,17-19,31H2,1-3H3/t27-/m1/s1
InChIKeyBNGQNTZNOYCZSU-HHHXNRCGSA-N
XLogP4.49
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.49
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

1-(2-amino-4,6-dimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
CID 22599957
1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
CID 11398927
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 126476542
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 45283643
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 8669464
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 2866603
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7329897
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol (CID 21349945) is (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol is Cc1cc(OC[C@H](O)CN2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)c(C)c(C)c1N.
What is the InChIKey of (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is BNGQNTZNOYCZSU-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36FN3O2/c1-20-16-28(21(2)22(3)29(20)31)35-19-27(34)18-32-12-14-33(15-13-32)26-10-6-24(7-11-26)17-23-4-8-25(30)9-5-23/h4-11,16,27,34H,12-15,17-19,31H2,1-3H3/t27-/m1/s1.
What are the key properties of (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol?
(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 477.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 21349945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).