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

C17H27NO2 — CID 93160609

IUPAC(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCC)Cc1ccc(OC)cc1
InChIInChI=1S/C17H27NO2/c1-4-6-7-16(19)14-18(12-5-2)13-15-8-10-17(20-3)11-9-15/h4,8-11,16,19H,1,5-7,12-14H2,2-3H3/t16-/m0/s1
InChIKeyWMIYBKVOLFZQOK-INIZCTEOSA-N
MW277.41 g/mol
LogP3.23
Rot. Bonds10

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

(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol (PubChem CID 93160609) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
PubChem CID93160609
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCC)Cc1ccc(OC)cc1
InChIInChI=1S/C17H27NO2/c1-4-6-7-16(19)14-18(12-5-2)13-15-8-10-17(20-3)11-9-15/h4,8-11,16,19H,1,5-7,12-14H2,2-3H3/t16-/m0/s1
InChIKeyWMIYBKVOLFZQOK-INIZCTEOSA-N
XLogP3.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.23
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-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93160585
(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93160699
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
(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
(2R)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93160595
(2R)-1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93147090
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46029406
(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93160644
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol
CID 24714414

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol (CID 93160609) is (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol is C=CCC[C@H](O)CN(CCC)Cc1ccc(OC)cc1.
What is the InChIKey of (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol?
The InChIKey is WMIYBKVOLFZQOK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-6-7-16(19)14-18(12-5-2)13-15-8-10-17(20-3)11-9-15/h4,8-11,16,19H,1,5-7,12-14H2,2-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol?
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol has a molecular weight of 277.41 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol is sourced from PubChem (CID 93160609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).