4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde

C15H21NO2 — CID 59903172

IUPAC4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde
SMILESNCC(c1ccc(C=O)cc1)C1(O)CCCCC1
InChIInChI=1S/C15H21NO2/c16-10-14(15(18)8-2-1-3-9-15)13-6-4-12(11-17)5-7-13/h4-7,11,14,18H,1-3,8-10,16H2
InChIKeyNJPXDPCCKBYLQS-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.24
Rot. Bonds4

About 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde

4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde (PubChem CID 59903172) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde
PubChem CID59903172
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde
SMILESNCC(c1ccc(C=O)cc1)C1(O)CCCCC1
InChIInChI=1S/C15H21NO2/c16-10-14(15(18)8-2-1-3-9-15)13-6-4-12(11-17)5-7-13/h4-7,11,14,18H,1-3,8-10,16H2
InChIKeyNJPXDPCCKBYLQS-UHFFFAOYSA-N
XLogP2.24
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.24
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

1-[2-amino-1-(4-ethenylphenyl)ethyl]cyclohexan-1-ol
CID 89064934
4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrochloride
CID 45038987
1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 157063165
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde
CID 167635401
4-[(1S)-2-amino-1-[1-(hydroxymethyl)cyclobutyl]ethyl]phenol
CID 125454143
4-formyl-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 111446164
4-(1-hydroxycyclobutyl)benzaldehyde
CID 156800908
4-[1-(1-hydroxycyclohexyl)-4-methylpentyl]phenol
CID 143726784
4-[(1-hydroxycyclopentyl)methoxy]benzaldehyde
CID 65210804
[(2R)-2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-dimethylazanium chloride
CID 159281287
1-[(1R)-2-amino-1-(4-propan-2-ylphenyl)ethyl]cyclopentane-1-carboxylic acid
CID 125453369
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
CID 68605984

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde?
The IUPAC name of 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde (CID 59903172) is 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde.
What is the SMILES notation for 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde?
The canonical SMILES for 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde is NCC(c1ccc(C=O)cc1)C1(O)CCCCC1.
What is the InChIKey of 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde?
The InChIKey is NJPXDPCCKBYLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c16-10-14(15(18)8-2-1-3-9-15)13-6-4-12(11-17)5-7-13/h4-7,11,14,18H,1-3,8-10,16H2.
What are the key properties of 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde?
4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde has a molecular weight of 247.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]benzaldehyde is sourced from PubChem (CID 59903172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).