4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol

C17H29NO3 — CID 83923629

IUPAC4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol
SMILESCCCC(N)C(O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H29NO3/c1-4-7-14(18)15(19)10-8-13-9-11-16(20-5-2)17(12-13)21-6-3/h9,11-12,14-15,19H,4-8,10,18H2,1-3H3
InChIKeyXDPXIEJSYUATKZ-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.90
Rot. Bonds10

About 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol

4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol (PubChem CID 83923629) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol.

Molecular Properties

Compound Name4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol
PubChem CID83923629
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol
SMILESCCCC(N)C(O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H29NO3/c1-4-7-14(18)15(19)10-8-13-9-11-16(20-5-2)17(12-13)21-6-3/h9,11-12,14-15,19H,4-8,10,18H2,1-3H3
InChIKeyXDPXIEJSYUATKZ-UHFFFAOYSA-N
XLogP2.90
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3995471
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CID 83932064
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CID 94920372
4-amino-1-(3-tert-butyl-4-ethoxyphenyl)pentan-3-ol
CID 83934397
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
3-(3,4-diethoxyphenyl)-1-pyridin-2-ylpropan-1-ol
CID 82185318
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
CID 83935305
4-[(3S)-3-aminobutyl]-2-ethoxyphenol
CID 94920449
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene
CID 64507643
3-(4-butoxy-3-ethoxyphenyl)-1-phenylpropan-1-ol
CID 82185179
3-(3,4-diethoxyphenyl)propanamide
CID 28631811

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol?
The IUPAC name of 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol (CID 83923629) is 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol.
What is the SMILES notation for 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol?
The canonical SMILES for 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol is CCCC(N)C(O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol?
The InChIKey is XDPXIEJSYUATKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-7-14(18)15(19)10-8-13-9-11-16(20-5-2)17(12-13)21-6-3/h9,11-12,14-15,19H,4-8,10,18H2,1-3H3.
What are the key properties of 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol?
4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol has a molecular weight of 295.42 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol is sourced from PubChem (CID 83923629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).