2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol

C16H23Cl2NO3 — CID 15381166

IUPAC2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol
SMILESNCC(CO)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO3/c17-13-5-4-12(9-14(13)18)16(10-19,11-20)6-8-22-15-3-1-2-7-21-15/h4-5,9,15,20H,1-3,6-8,10-11,19H2
InChIKeySYUGGMMBAXYDGO-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.12
Rot. Bonds7

About 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol

2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol (PubChem CID 15381166) has the molecular formula C16H23Cl2NO3 and a molecular weight of 348.27 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol
PubChem CID15381166
Molecular FormulaC16H23Cl2NO3
Molecular Weight348.27 g/mol
Exact Mass347.11
IUPAC Name2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol
SMILESNCC(CO)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO3/c17-13-5-4-12(9-14(13)18)16(10-19,11-20)6-8-22-15-3-1-2-7-21-15/h4-5,9,15,20H,1-3,6-8,10-11,19H2
InChIKeySYUGGMMBAXYDGO-UHFFFAOYSA-N
XLogP3.12
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol (CID 15381166) is 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol is NCC(CO)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol?
The InChIKey is SYUGGMMBAXYDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO3/c17-13-5-4-12(9-14(13)18)16(10-19,11-20)6-8-22-15-3-1-2-7-21-15/h4-5,9,15,20H,1-3,6-8,10-11,19H2.
What are the key properties of 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol?
2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol has a molecular weight of 348.27 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol is sourced from PubChem (CID 15381166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).