2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol

C17H29NO2 — CID 71625129

IUPAC2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C17H29NO2/c1-2-3-4-5-6-15-7-9-16(10-8-15)11-12-17(18,13-19)14-20/h7-10,19-20H,2-6,11-14,18H2,1H3
InChIKeyRJIZHSCCANOPCD-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.42
Rot. Bonds10

About 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol

2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol (PubChem CID 71625129) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol
PubChem CID71625129
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C17H29NO2/c1-2-3-4-5-6-15-7-9-16(10-8-15)11-12-17(18,13-19)14-20/h7-10,19-20H,2-6,11-14,18H2,1H3
InChIKeyRJIZHSCCANOPCD-UHFFFAOYSA-N
XLogP2.42
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol (CID 71625129) is 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol is CCCCCCc1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol?
The InChIKey is RJIZHSCCANOPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-2-3-4-5-6-15-7-9-16(10-8-15)11-12-17(18,13-19)14-20/h7-10,19-20H,2-6,11-14,18H2,1H3.
What are the key properties of 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol?
2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol has a molecular weight of 279.42 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 71625129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).