2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol

C17H25Cl2NO3 — CID 15381170

IUPAC2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol
SMILESNCC(CO)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H25Cl2NO3/c18-14-6-5-13(10-15(14)19)17(11-20,12-21)7-3-9-23-16-4-1-2-8-22-16/h5-6,10,16,21H,1-4,7-9,11-12,20H2
InChIKeyGEJOZXXQDXBFLY-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.51
Rot. Bonds8

About 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol

2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol (PubChem CID 15381170) has the molecular formula C17H25Cl2NO3 and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol
PubChem CID15381170
Molecular FormulaC17H25Cl2NO3
Molecular Weight362.30 g/mol
Exact Mass361.12
IUPAC Name2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol
SMILESNCC(CO)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H25Cl2NO3/c18-14-6-5-13(10-15(14)19)17(11-20,12-21)7-3-9-23-16-4-1-2-8-22-16/h5-6,10,16,21H,1-4,7-9,11-12,20H2
InChIKeyGEJOZXXQDXBFLY-UHFFFAOYSA-N
XLogP3.51
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol (CID 15381170) is 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol is NCC(CO)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol?
The InChIKey is GEJOZXXQDXBFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2NO3/c18-14-6-5-13(10-15(14)19)17(11-20,12-21)7-3-9-23-16-4-1-2-8-22-16/h5-6,10,16,21H,1-4,7-9,11-12,20H2.
What are the key properties of 2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol?
2-(aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol has a molecular weight of 362.30 g/mol, XLogP of 3.51, 8 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)-5-(oxan-2-yloxy)pentan-1-ol is sourced from PubChem (CID 15381170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).