4-(3-aminobutyl)phenol;2,2-dimethylpropanal

C15H25NO2 — CID 142227627

IUPAC4-(3-aminobutyl)phenol;2,2-dimethylpropanal
SMILESCC(C)(C)C=O.CC(N)CCc1ccc(O)cc1
InChIInChI=1S/C10H15NO.C5H10O/c1-8(11)2-3-9-4-6-10(12)7-5-9;1-5(2,3)4-6/h4-8,12H,2-3,11H2,1H3;4H,1-3H3
InChIKeyXYCBQROAUIGZFT-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.90
Rot. Bonds3

About 4-(3-aminobutyl)phenol;2,2-dimethylpropanal

4-(3-aminobutyl)phenol;2,2-dimethylpropanal (PubChem CID 142227627) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(3-aminobutyl)phenol;2,2-dimethylpropanal.

Molecular Properties

Compound Name4-(3-aminobutyl)phenol;2,2-dimethylpropanal
PubChem CID142227627
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name4-(3-aminobutyl)phenol;2,2-dimethylpropanal
SMILESCC(C)(C)C=O.CC(N)CCc1ccc(O)cc1
InChIInChI=1S/C10H15NO.C5H10O/c1-8(11)2-3-9-4-6-10(12)7-5-9;1-5(2,3)4-6/h4-8,12H,2-3,11H2,1H3;4H,1-3H3
InChIKeyXYCBQROAUIGZFT-UHFFFAOYSA-N
XLogP2.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-3-hydroxypropyl)phenol
CID 57225186
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanamide
CID 61212956
3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid
CID 64896095
4-[3-(2-methylbutan-2-ylamino)butyl]phenol
CID 43824453
(2R)-4-(4-propan-2-ylphenyl)butan-2-amine
CID 40999647
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
methyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanoate
CID 43726104
4-[3-(1-aminopropan-2-ylamino)butyl]phenol
CID 103388958
5-amino-1-(4-hydroxyphenyl)hexan-2-one
CID 116571734
4-[3-(2,2,3-trimethylbutylamino)butyl]phenol
CID 102673404
3-amino-N-[4-(4-hydroxyphenyl)butan-2-yl]-2-methylpropanamide
CID 55104650
(2S)-4-phenylbutan-2-amine
CID 6994564

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutyl)phenol;2,2-dimethylpropanal?
The IUPAC name of 4-(3-aminobutyl)phenol;2,2-dimethylpropanal (CID 142227627) is 4-(3-aminobutyl)phenol;2,2-dimethylpropanal.
What is the SMILES notation for 4-(3-aminobutyl)phenol;2,2-dimethylpropanal?
The canonical SMILES for 4-(3-aminobutyl)phenol;2,2-dimethylpropanal is CC(C)(C)C=O.CC(N)CCc1ccc(O)cc1.
What is the InChIKey of 4-(3-aminobutyl)phenol;2,2-dimethylpropanal?
The InChIKey is XYCBQROAUIGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C5H10O/c1-8(11)2-3-9-4-6-10(12)7-5-9;1-5(2,3)4-6/h4-8,12H,2-3,11H2,1H3;4H,1-3H3.
What are the key properties of 4-(3-aminobutyl)phenol;2,2-dimethylpropanal?
4-(3-aminobutyl)phenol;2,2-dimethylpropanal has a molecular weight of 251.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutyl)phenol;2,2-dimethylpropanal is sourced from PubChem (CID 142227627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).