(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine

C12H18ClNO2 — CID 162516854

IUPAC(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine
SMILESCCOC(OCC)[C@@H](N)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2/c1-3-15-12(16-4-2)11(14)9-5-7-10(13)8-6-9/h5-8,11-12H,3-4,14H2,1-2H3/t11-/m0/s1
InChIKeySIACVJHEWGSFJA-NSHDSACASA-N
MW243.73 g/mol
LogP2.74
Rot. Bonds6

About (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine

(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine (PubChem CID 162516854) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine
PubChem CID162516854
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine
SMILESCCOC(OCC)[C@@H](N)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2/c1-3-15-12(16-4-2)11(14)9-5-7-10(13)8-6-9/h5-8,11-12H,3-4,14H2,1-2H3/t11-/m0/s1
InChIKeySIACVJHEWGSFJA-NSHDSACASA-N
XLogP2.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.74
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

2,2-diethoxy-1-(4-phenylphenyl)ethanamine
CID 79489021
3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine
CID 79496455
1-(5-chloro-2-methoxyphenyl)-2,2-diethoxyethanamine
CID 79495966
1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine
CID 114729832
1-(2-bromo-1-ethoxyethyl)-4-chlorobenzene
CID 62113195
O-[1-amino-1-(4-chlorophenyl)propan-2-yl]hydroxylamine
CID 126599884
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
2,2-diethoxy-1-(3-methoxyphenyl)ethanamine
CID 79495192
[1-(4-chlorophenyl)-2-ethoxybutyl]hydrazine
CID 105271035
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol
CID 79495652

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine (CID 162516854) is (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine is CCOC(OCC)[C@@H](N)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine?
The InChIKey is SIACVJHEWGSFJA-NSHDSACASA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-3-15-12(16-4-2)11(14)9-5-7-10(13)8-6-9/h5-8,11-12H,3-4,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine?
(1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine has a molecular weight of 243.73 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2,2-diethoxyethanamine is sourced from PubChem (CID 162516854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).