(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol

C18H29NO3 — CID 93160585

IUPAC(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCCOC)Cc1ccc(OC)cc1
InChIInChI=1S/C18H29NO3/c1-4-5-7-17(20)15-19(12-6-13-21-2)14-16-8-10-18(22-3)11-9-16/h4,8-11,17,20H,1,5-7,12-15H2,2-3H3/t17-/m0/s1
InChIKeyPJYDREJVUNFCEQ-KRWDZBQOSA-N
MW307.43 g/mol
LogP2.86
Rot. Bonds12

About (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol

(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol (PubChem CID 93160585) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
PubChem CID93160585
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCCOC)Cc1ccc(OC)cc1
InChIInChI=1S/C18H29NO3/c1-4-5-7-17(20)15-19(12-6-13-21-2)14-16-8-10-18(22-3)11-9-16/h4,8-11,17,20H,1,5-7,12-15H2,2-3H3/t17-/m0/s1
InChIKeyPJYDREJVUNFCEQ-KRWDZBQOSA-N
XLogP2.86
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.86
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

(2R)-1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93147090
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
CID 93160609
(2R)-1-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
CID 93146898
(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93160699
1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46006759
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]hex-5-en-2-ol
CID 24713400
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018830
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol
CID 93162876
(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol (CID 93160585) is (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(CCCOC)Cc1ccc(OC)cc1.
What is the InChIKey of (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The InChIKey is PJYDREJVUNFCEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-5-7-17(20)15-19(12-6-13-21-2)14-16-8-10-18(22-3)11-9-16/h4,8-11,17,20H,1,5-7,12-15H2,2-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol has a molecular weight of 307.43 g/mol, XLogP of 2.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93160585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).