2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol

C19H33NO2 — CID 10614712

IUPAC2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol
SMILESCCCCc1ccc(CCCCCCC(N)(CO)CO)cc1
InChIInChI=1S/C19H33NO2/c1-2-3-8-17-10-12-18(13-11-17)9-6-4-5-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3
InChIKeyBMUDZHHQXPXFFW-UHFFFAOYSA-N
MW307.48 g/mol
LogP3.20
Rot. Bonds12

About 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol

2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol (PubChem CID 10614712) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol
PubChem CID10614712
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol
SMILESCCCCc1ccc(CCCCCCC(N)(CO)CO)cc1
InChIInChI=1S/C19H33NO2/c1-2-3-8-17-10-12-18(13-11-17)9-6-4-5-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3
InChIKeyBMUDZHHQXPXFFW-UHFFFAOYSA-N
XLogP3.20
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.20
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-[6-(4-butylphenyl)hexyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol (CID 10614712) is 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol is CCCCc1ccc(CCCCCCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol?
The InChIKey is BMUDZHHQXPXFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-2-3-8-17-10-12-18(13-11-17)9-6-4-5-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3.
What are the key properties of 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol?
2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol has a molecular weight of 307.48 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-(4-butylphenyl)hexyl]propane-1,3-diol is sourced from PubChem (CID 10614712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).