(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

C21H26FNO3 — CID 93162198

IUPAC(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1ccc(F)cc1)Cc1cccc(OC)c1
InChIInChI=1S/C21H26FNO3/c1-3-11-26-16-20(24)15-23(13-17-7-9-19(22)10-8-17)14-18-5-4-6-21(12-18)25-2/h3-10,12,20,24H,1,11,13-16H2,2H3/t20-/m1/s1
InChIKeyHMASPZMBDAAIPY-HXUWFJFHSA-N
MW359.44 g/mol
LogP3.40
Rot. Bonds11

About (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93162198) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93162198
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1ccc(F)cc1)Cc1cccc(OC)c1
InChIInChI=1S/C21H26FNO3/c1-3-11-26-16-20(24)15-23(13-17-7-9-19(22)10-8-17)14-18-5-4-6-21(12-18)25-2/h3-10,12,20,24H,1,11,13-16H2,2H3/t20-/m1/s1
InChIKeyHMASPZMBDAAIPY-HXUWFJFHSA-N
XLogP3.40
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98629937
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
(2S)-1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93164335
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93163167
1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442
1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007135

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 93162198) is (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(Cc1ccc(F)cc1)Cc1cccc(OC)c1.
What is the InChIKey of (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is HMASPZMBDAAIPY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-3-11-26-16-20(24)15-23(13-17-7-9-19(22)10-8-17)14-18-5-4-6-21(12-18)25-2/h3-10,12,20,24H,1,11,13-16H2,2H3/t20-/m1/s1.
What are the key properties of (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 359.44 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93162198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).