2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol

C17H29NO2 — CID 71488404

IUPAC2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol
SMILESCC(C)(C)c1cc(O)c(CCCN)c(C(C)(C)C)c1O
InChIInChI=1S/C17H29NO2/c1-16(2,3)12-10-13(19)11(8-7-9-18)14(15(12)20)17(4,5)6/h10,19-20H,7-9,18H2,1-6H3
InChIKeyUGOOICJAHSNALU-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.58
Rot. Bonds3

About 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol

2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol (PubChem CID 71488404) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol
PubChem CID71488404
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol
SMILESCC(C)(C)c1cc(O)c(CCCN)c(C(C)(C)C)c1O
InChIInChI=1S/C17H29NO2/c1-16(2,3)12-10-13(19)11(8-7-9-18)14(15(12)20)17(4,5)6/h10,19-20H,7-9,18H2,1-6H3
InChIKeyUGOOICJAHSNALU-UHFFFAOYSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol
CID 164890364
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
3-amino-2,5-ditert-butylbenzene-1,4-diol
CID 86244244
3-butyl-2,6-ditert-butyl-4-(5-butyldecan-5-yl)phenol
CID 57324525
3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
CID 141134619
chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
CID 173427631
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342
bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
CID 88782473
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
2,6-ditert-butyl-3-methyl-4-sulfanylphenol
CID 91874561

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol?
The IUPAC name of 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol (CID 71488404) is 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol.
What is the SMILES notation for 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol?
The canonical SMILES for 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol is CC(C)(C)c1cc(O)c(CCCN)c(C(C)(C)C)c1O.
What is the InChIKey of 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol?
The InChIKey is UGOOICJAHSNALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-16(2,3)12-10-13(19)11(8-7-9-18)14(15(12)20)17(4,5)6/h10,19-20H,7-9,18H2,1-6H3.
What are the key properties of 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol?
2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol has a molecular weight of 279.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol is sourced from PubChem (CID 71488404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).