(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol

C21H26FNO2 — CID 93160699

IUPAC(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccc(OC)cc1)Cc1ccccc1F
InChIInChI=1S/C21H26FNO2/c1-3-4-8-19(24)16-23(15-18-7-5-6-9-21(18)22)14-17-10-12-20(25-2)13-11-17/h3,5-7,9-13,19,24H,1,4,8,14-16H2,2H3/t19-/m0/s1
InChIKeyWCPKEWCQXWGQJI-IBGZPJMESA-N
MW343.44 g/mol
LogP4.16
Rot. Bonds10

About (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol

(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol (PubChem CID 93160699) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
PubChem CID93160699
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccc(OC)cc1)Cc1ccccc1F
InChIInChI=1S/C21H26FNO2/c1-3-4-8-19(24)16-23(15-18-7-5-6-9-21(18)22)14-17-10-12-20(25-2)13-11-17/h3,5-7,9-13,19,24H,1,4,8,14-16H2,2H3/t19-/m0/s1
InChIKeyWCPKEWCQXWGQJI-IBGZPJMESA-N
XLogP4.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
CID 93160609
(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93160585
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 93164394
(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
CID 93164306
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 93164977
(2S)-1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93164335
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 46007568
(2R)-1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93147090
(2R)-1-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
CID 93146898
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46007720

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol (CID 93160699) is (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1ccc(OC)cc1)Cc1ccccc1F.
What is the InChIKey of (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol?
The InChIKey is WCPKEWCQXWGQJI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26FNO2/c1-3-4-8-19(24)16-23(15-18-7-5-6-9-21(18)22)14-17-10-12-20(25-2)13-11-17/h3,5-7,9-13,19,24H,1,4,8,14-16H2,2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol?
(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol has a molecular weight of 343.44 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93160699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).