3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine

C13H20ClNO2 — CID 79496455

IUPAC3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO2/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,12-13H,3-4,9,15H2,1-2H3
InChIKeyPGGLQNYBTNPHDY-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.61
Rot. Bonds7

About 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine

3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine (PubChem CID 79496455) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine
PubChem CID79496455
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO2/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,12-13H,3-4,9,15H2,1-2H3
InChIKeyPGGLQNYBTNPHDY-UHFFFAOYSA-N
XLogP2.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.61
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

1,1-diethoxy-3-(4-methylphenyl)propan-2-amine
CID 79495466
3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol
CID 79495652
1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 50986534
3-(4-chlorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79496291
(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine
CID 162516854
3-(4-chlorophenyl)-1,1-difluoropropan-2-amine
CID 84673763
1-(4-chlorophenyl)propan-2-amine
CID 3127
1-(4-chlorophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 116726294
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
1-(4-chlorophenyl)-4-ethoxybutan-2-amine
CID 61077786
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-ethoxypropan-2-amine
CID 103040498
1-(4-chlorophenyl)pentan-2-amine
CID 60820343

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine?
The IUPAC name of 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine (CID 79496455) is 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine?
The canonical SMILES for 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine is CCOC(OCC)C(N)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine?
The InChIKey is PGGLQNYBTNPHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,12-13H,3-4,9,15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine?
3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine has a molecular weight of 257.76 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine is sourced from PubChem (CID 79496455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).