1,1-diethoxy-3-(4-methylphenyl)propan-2-amine

C14H23NO2 — CID 79495466

IUPAC1,1-diethoxy-3-(4-methylphenyl)propan-2-amine
SMILESCCOC(OCC)C(N)Cc1ccc(C)cc1
InChIInChI=1S/C14H23NO2/c1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12/h6-9,13-14H,4-5,10,15H2,1-3H3
InChIKeyYXXGUMFBHRVFCC-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.26
Rot. Bonds7

About 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine

1,1-diethoxy-3-(4-methylphenyl)propan-2-amine (PubChem CID 79495466) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine.

Molecular Properties

Compound Name1,1-diethoxy-3-(4-methylphenyl)propan-2-amine
PubChem CID79495466
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1,1-diethoxy-3-(4-methylphenyl)propan-2-amine
SMILESCCOC(OCC)C(N)Cc1ccc(C)cc1
InChIInChI=1S/C14H23NO2/c1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12/h6-9,13-14H,4-5,10,15H2,1-3H3
InChIKeyYXXGUMFBHRVFCC-UHFFFAOYSA-N
XLogP2.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine
CID 79496455
ethane;1-ethoxy-2-(4-methylphenyl)ethanol
CID 143660250
1,1-diethoxy-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 79495090
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
1,1-diethoxy-4-(4-methylphenyl)butan-2-ol
CID 101485666
3-ethoxy-3-ethyl-1-(4-methylphenyl)pentan-2-amine
CID 116759601
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050
1-(4-bromophenyl)-3-ethoxypentan-2-amine
CID 116716310
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
3-methyl-4-(4-methylphenyl)butan-2-amine
CID 60996372
(2S)-2-amino-3-(4-methylphenyl)propan-1-ol
CID 28804561

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine?
The IUPAC name of 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine (CID 79495466) is 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine.
What is the SMILES notation for 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine?
The canonical SMILES for 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine is CCOC(OCC)C(N)Cc1ccc(C)cc1.
What is the InChIKey of 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine?
The InChIKey is YXXGUMFBHRVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12/h6-9,13-14H,4-5,10,15H2,1-3H3.
What are the key properties of 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine?
1,1-diethoxy-3-(4-methylphenyl)propan-2-amine has a molecular weight of 237.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(4-methylphenyl)propan-2-amine is sourced from PubChem (CID 79495466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).