4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine

C16H28N2 — CID 70645554

IUPAC4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
SMILESCC(N)c1cc(CCCCN)cc(C(C)(C)C)c1
InChIInChI=1S/C16H28N2/c1-12(18)14-9-13(7-5-6-8-17)10-15(11-14)16(2,3)4/h9-12H,5-8,17-18H2,1-4H3
InChIKeyZIRKHLHRGHDJLV-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.29
Rot. Bonds5

About 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine

4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine (PubChem CID 70645554) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
PubChem CID70645554
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
SMILESCC(N)c1cc(CCCCN)cc(C(C)(C)C)c1
InChIInChI=1S/C16H28N2/c1-12(18)14-9-13(7-5-6-8-17)10-15(11-14)16(2,3)4/h9-12H,5-8,17-18H2,1-4H3
InChIKeyZIRKHLHRGHDJLV-UHFFFAOYSA-N
XLogP3.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine?
The IUPAC name of 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine (CID 70645554) is 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine.
What is the SMILES notation for 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine?
The canonical SMILES for 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine is CC(N)c1cc(CCCCN)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine?
The InChIKey is ZIRKHLHRGHDJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12(18)14-9-13(7-5-6-8-17)10-15(11-14)16(2,3)4/h9-12H,5-8,17-18H2,1-4H3.
What are the key properties of 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine?
4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine has a molecular weight of 248.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine is sourced from PubChem (CID 70645554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).