4-(4-aminobutyl)-2,6-ditert-butylphenol

C18H31NO — CID 10516679

IUPAC4-(4-aminobutyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CCCCN)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H31NO/c1-17(2,3)14-11-13(9-7-8-10-19)12-15(16(14)20)18(4,5)6/h11-12,20H,7-10,19H2,1-6H3
InChIKeyPDNQVPYDNKCNSB-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.27
Rot. Bonds4

About 4-(4-aminobutyl)-2,6-ditert-butylphenol

4-(4-aminobutyl)-2,6-ditert-butylphenol (PubChem CID 10516679) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 4-(4-aminobutyl)-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-(4-aminobutyl)-2,6-ditert-butylphenol
PubChem CID10516679
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name4-(4-aminobutyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CCCCN)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H31NO/c1-17(2,3)14-11-13(9-7-8-10-19)12-15(16(14)20)18(4,5)6/h11-12,20H,7-10,19H2,1-6H3
InChIKeyPDNQVPYDNKCNSB-UHFFFAOYSA-N
XLogP4.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.27
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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Related Compounds

4-butyl-2,6-ditert-butylphenol
CID 158079570
N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide
CID 175225482
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol
CID 164890364
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol
CID 172808493
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
4-(3,5-ditert-butyl-4-hydroxyphenyl)butanehydrazide
CID 139839199
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-2,6-ditert-butylphenol?
The IUPAC name of 4-(4-aminobutyl)-2,6-ditert-butylphenol (CID 10516679) is 4-(4-aminobutyl)-2,6-ditert-butylphenol.
What is the SMILES notation for 4-(4-aminobutyl)-2,6-ditert-butylphenol?
The canonical SMILES for 4-(4-aminobutyl)-2,6-ditert-butylphenol is CC(C)(C)c1cc(CCCCN)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(4-aminobutyl)-2,6-ditert-butylphenol?
The InChIKey is PDNQVPYDNKCNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-17(2,3)14-11-13(9-7-8-10-19)12-15(16(14)20)18(4,5)6/h11-12,20H,7-10,19H2,1-6H3.
What are the key properties of 4-(4-aminobutyl)-2,6-ditert-butylphenol?
4-(4-aminobutyl)-2,6-ditert-butylphenol has a molecular weight of 277.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-2,6-ditert-butylphenol is sourced from PubChem (CID 10516679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).