3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine

C16H25NO2 — CID 94275989

IUPAC3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine
SMILESCC(C)(C)c1ccc(C2(CCCN)OCCO2)cc1
InChIInChI=1S/C16H25NO2/c1-15(2,3)13-5-7-14(8-6-13)16(9-4-10-17)18-11-12-19-16/h5-8H,4,9-12,17H2,1-3H3
InChIKeyNMMQYSIDIMDVOV-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.92
Rot. Bonds4

About 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine

3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine (PubChem CID 94275989) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine
PubChem CID94275989
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine
SMILESCC(C)(C)c1ccc(C2(CCCN)OCCO2)cc1
InChIInChI=1S/C16H25NO2/c1-15(2,3)13-5-7-14(8-6-13)16(9-4-10-17)18-11-12-19-16/h5-8H,4,9-12,17H2,1-3H3
InChIKeyNMMQYSIDIMDVOV-UHFFFAOYSA-N
XLogP2.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine (CID 94275989) is 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine is CC(C)(C)c1ccc(C2(CCCN)OCCO2)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine?
The InChIKey is NMMQYSIDIMDVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-15(2,3)13-5-7-14(8-6-13)16(9-4-10-17)18-11-12-19-16/h5-8H,4,9-12,17H2,1-3H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine?
3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine is sourced from PubChem (CID 94275989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).