2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol

C15H25NO2 — CID 151143886

IUPAC2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol
SMILESCC(C)c1cc(C(CO)CO)cc(C(C)C)c1N
InChIInChI=1S/C15H25NO2/c1-9(2)13-5-11(12(7-17)8-18)6-14(10(3)4)15(13)16/h5-6,9-10,12,17-18H,7-8,16H2,1-4H3
InChIKeyMWTYVASFPZBNRE-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol

2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol (PubChem CID 151143886) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol
PubChem CID151143886
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol
SMILESCC(C)c1cc(C(CO)CO)cc(C(C)C)c1N
InChIInChI=1S/C15H25NO2/c1-9(2)13-5-11(12(7-17)8-18)6-14(10(3)4)15(13)16/h5-6,9-10,12,17-18H,7-8,16H2,1-4H3
InChIKeyMWTYVASFPZBNRE-UHFFFAOYSA-N
XLogP2.58
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline
CID 70421287
4-butan-2-yl-2,6-di(propan-2-yl)aniline
CID 58701369
4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-bromophenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 68747983
4-chloro-2,6-di(propan-2-yl)aniline
CID 10889198
4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]decyl]-2,6-di(propan-2-yl)aniline
CID 151636757
bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide
CID 166682313
2-[2-amino-4,6-di(propan-2-yl)phenyl]ethanol
CID 146198081
2-amino-2-(4-methoxy-3-propan-2-ylphenyl)ethanol
CID 82077843
2-bromo-3,5-di(propan-2-yl)phenol
CID 11550631
2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline
CID 138683559
4,5-di(propan-2-yl)benzene-1,2-diamine
CID 122607621
4-(4-amino-3-methyl-5-propan-2-ylphenyl)-2-methyl-6-propan-2-ylaniline
CID 139432981

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol?
The IUPAC name of 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol (CID 151143886) is 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol.
What is the SMILES notation for 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol?
The canonical SMILES for 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol is CC(C)c1cc(C(CO)CO)cc(C(C)C)c1N.
What is the InChIKey of 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol?
The InChIKey is MWTYVASFPZBNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-9(2)13-5-11(12(7-17)8-18)6-14(10(3)4)15(13)16/h5-6,9-10,12,17-18H,7-8,16H2,1-4H3.
What are the key properties of 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol?
2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol has a molecular weight of 251.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol is sourced from PubChem (CID 151143886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).