1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol

C18H29NO3 — CID 46006728

IUPAC1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1cc(OC)cc(OC)c1)C(C)C
InChIInChI=1S/C18H29NO3/c1-6-7-8-16(20)13-19(14(2)3)12-15-9-17(21-4)11-18(10-15)22-5/h6,9-11,14,16,20H,1,7-8,12-13H2,2-5H3
InChIKeyYOSLVTHPOASOEI-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.24
Rot. Bonds10

About 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol

1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol (PubChem CID 46006728) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol
PubChem CID46006728
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1cc(OC)cc(OC)c1)C(C)C
InChIInChI=1S/C18H29NO3/c1-6-7-8-16(20)13-19(14(2)3)12-15-9-17(21-4)11-18(10-15)22-5/h6,9-11,14,16,20H,1,7-8,12-13H2,2-5H3
InChIKeyYOSLVTHPOASOEI-UHFFFAOYSA-N
XLogP3.24
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 24713066
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93160585
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
CID 93160609
(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93160699
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol
CID 42837575
(2S)-1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93162109
1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol
CID 46025468
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
CID 119197558
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93160520
(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 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol (CID 46006728) is 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1cc(OC)cc(OC)c1)C(C)C.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol?
The InChIKey is YOSLVTHPOASOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-6-7-8-16(20)13-19(14(2)3)12-15-9-17(21-4)11-18(10-15)22-5/h6,9-11,14,16,20H,1,7-8,12-13H2,2-5H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol?
1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol has a molecular weight of 307.43 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol is sourced from PubChem (CID 46006728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).