4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine

C16H25F3N2 — CID 146212921

IUPAC4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(CN)c1C(F)(F)F
InChIInChI=1S/C16H25F3N2/c1-15(2,3)13-9-11(6-4-5-7-20)8-12(10-21)14(13)16(17,18)19/h8-9H,4-7,10,20-21H2,1-3H3
InChIKeyHUGDUPDYSIMQON-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.74
Rot. Bonds5

About 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine

4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 146212921) has the molecular formula C16H25F3N2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID146212921
Molecular FormulaC16H25F3N2
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(CN)c1C(F)(F)F
InChIInChI=1S/C16H25F3N2/c1-15(2,3)13-9-11(6-4-5-7-20)8-12(10-21)14(13)16(17,18)19/h8-9H,4-7,10,20-21H2,1-3H3
InChIKeyHUGDUPDYSIMQON-UHFFFAOYSA-N
XLogP3.74
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.74
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-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine (CID 146212921) is 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine is CC(C)(C)c1cc(CCCCN)cc(CN)c1C(F)(F)F.
What is the InChIKey of 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is HUGDUPDYSIMQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2/c1-15(2,3)13-9-11(6-4-5-7-20)8-12(10-21)14(13)16(17,18)19/h8-9H,4-7,10,20-21H2,1-3H3.
What are the key properties of 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine?
4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 302.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 146212921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).