2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol

C17H29NO3 — CID 83942792

IUPAC2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol
SMILESCCOc1ccc(OCC)c(C(CC)CC(CN)CO)c1
InChIInChI=1S/C17H29NO3/c1-4-14(9-13(11-18)12-19)16-10-15(20-5-2)7-8-17(16)21-6-3/h7-8,10,13-14,19H,4-6,9,11-12,18H2,1-3H3
InChIKeyPIJDBQMQHRPLLI-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.93
Rot. Bonds10

About 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol

2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol (PubChem CID 83942792) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol
PubChem CID83942792
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol
SMILESCCOc1ccc(OCC)c(C(CC)CC(CN)CO)c1
InChIInChI=1S/C17H29NO3/c1-4-14(9-13(11-18)12-19)16-10-15(20-5-2)7-8-17(16)21-6-3/h7-8,10,13-14,19H,4-6,9,11-12,18H2,1-3H3
InChIKeyPIJDBQMQHRPLLI-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-4-(2-ethoxy-5-ethylphenyl)hexan-1-ol
CID 83942544
2-(aminomethyl)-4-(4-ethoxyphenyl)hexan-1-ol
CID 83932187
2-(aminomethyl)-4-(4-ethoxy-2,6-dimethylphenyl)hexan-1-ol
CID 83940191
(1R)-2-amino-1-(2,5-diethoxyphenyl)ethanol
CID 54307372
(1S)-1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 66517495
1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 77131156
2-(aminomethyl)-4-(2-ethoxy-5-methylphenyl)pentan-1-ol
CID 83933625
1-amino-4-(2-ethoxy-5-methylphenyl)hexan-2-ol
CID 83933716
2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine
CID 83943408
1-amino-4-(2-ethoxy-5-fluorophenyl)hexan-2-ol
CID 83944097
1-amino-4-(5-chloro-2-ethoxyphenyl)hexan-2-ol
CID 83933326
2-(aminomethyl)-4-(4-methoxy-2,5-dimethylphenyl)hexan-1-ol
CID 83927780

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol?
The IUPAC name of 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol (CID 83942792) is 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol?
The canonical SMILES for 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol is CCOc1ccc(OCC)c(C(CC)CC(CN)CO)c1.
What is the InChIKey of 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol?
The InChIKey is PIJDBQMQHRPLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-14(9-13(11-18)12-19)16-10-15(20-5-2)7-8-17(16)21-6-3/h7-8,10,13-14,19H,4-6,9,11-12,18H2,1-3H3.
What are the key properties of 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol?
2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol has a molecular weight of 295.42 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol is sourced from PubChem (CID 83942792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).