4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal

C17H27NO2 — CID 123641994

IUPAC4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal
SMILESCCC(C=O)(CC)CCc1cccc(C(O)CCN)c1
InChIInChI=1S/C17H27NO2/c1-3-17(4-2,13-19)10-8-14-6-5-7-15(12-14)16(20)9-11-18/h5-7,12-13,16,20H,3-4,8-11,18H2,1-2H3
InChIKeyCGMBYEQETGQMQC-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.01
Rot. Bonds9

About 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal

4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal (PubChem CID 123641994) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal.

Molecular Properties

Compound Name4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal
PubChem CID123641994
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal
SMILESCCC(C=O)(CC)CCc1cccc(C(O)CCN)c1
InChIInChI=1S/C17H27NO2/c1-3-17(4-2,13-19)10-8-14-6-5-7-15(12-14)16(20)9-11-18/h5-7,12-13,16,20H,3-4,8-11,18H2,1-2H3
InChIKeyCGMBYEQETGQMQC-UHFFFAOYSA-N
XLogP3.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.01
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

3-amino-1-(3-butylphenyl)propan-1-ol
CID 71229266
3-amino-1-[3-(3-propylhexyl)phenyl]propan-1-ol
CID 66743557
3-amino-1-[3-(3-cyclopropyl-3-methylhexyl)phenyl]propan-1-ol
CID 143800223
3-amino-1-[3-(3-methoxypropyl)phenyl]propan-1-ol
CID 42610605
2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal
CID 143800079
3-amino-1-[3-(dimethylamino)phenyl]propan-1-ol
CID 82605939
1-(3-butylphenyl)butan-1-ol
CID 158563510
4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine
CID 143786000
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
3-amino-1-[3-(2-methoxy-2-propylpentoxy)phenyl]propan-1-ol
CID 170002029
1,3-bis(3-aminophenyl)propan-1-ol
CID 12932007
3-amino-1-[3-(2-phenylethylamino)phenyl]propan-1-ol
CID 59316981

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal?
The IUPAC name of 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal (CID 123641994) is 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal.
What is the SMILES notation for 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal?
The canonical SMILES for 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal is CCC(C=O)(CC)CCc1cccc(C(O)CCN)c1.
What is the InChIKey of 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal?
The InChIKey is CGMBYEQETGQMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-17(4-2,13-19)10-8-14-6-5-7-15(12-14)16(20)9-11-18/h5-7,12-13,16,20H,3-4,8-11,18H2,1-2H3.
What are the key properties of 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal?
4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal has a molecular weight of 277.41 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal is sourced from PubChem (CID 123641994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).