(3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride

C16H28Cl2N2O — CID 3079968

IUPAC(3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride
SMILESCCOCCN1CC(c2ccccc2)[C@H](N)[C@@H](C)C1.Cl.Cl
InChIInChI=1S/C16H26N2O.2ClH/c1-3-19-10-9-18-11-13(2)16(17)15(12-18)14-7-5-4-6-8-14;;/h4-8,13,15-16H,3,9-12,17H2,1-2H3;2*1H/t13-,15?,16+;;/m0../s1
InChIKeyAXRRJQOMGYCFPJ-YORMZRPGSA-N
MW335.32 g/mol
LogP2.93
Rot. Bonds5

About (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride

(3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride (PubChem CID 3079968) has the molecular formula C16H28Cl2N2O and a molecular weight of 335.32 g/mol. Its IUPAC name is (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride
PubChem CID3079968
Molecular FormulaC16H28Cl2N2O
Molecular Weight335.32 g/mol
Exact Mass334.16
IUPAC Name(3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride
SMILESCCOCCN1CC(c2ccccc2)[C@H](N)[C@@H](C)C1.Cl.Cl
InChIInChI=1S/C16H26N2O.2ClH/c1-3-19-10-9-18-11-13(2)16(17)15(12-18)14-7-5-4-6-8-14;;/h4-8,13,15-16H,3,9-12,17H2,1-2H3;2*1H/t13-,15?,16+;;/m0../s1
InChIKeyAXRRJQOMGYCFPJ-YORMZRPGSA-N
XLogP2.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760721
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
(3R,4R)-1-(2-methoxyethyl)-3,4-diphenylpyrrolidine
CID 101077579
1-ethyl-3-methyl-4-phenylpyrrolidine
CID 130451678
(3R,4S)-1-(3-methoxypropyl)-4-phenylpyrrolidin-3-amine
CID 86283678
(3R,4S)-1-(2-ethoxyethyl)-3-methyl-2-phenylpiperidin-4-amine
CID 3079309
1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53405946
N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride
CID 24834370
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
4-methyl-1-(3-phenoxypropyl)pyrrolidin-3-amine
CID 103577059
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride?
The IUPAC name of (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride (CID 3079968) is (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride.
What is the SMILES notation for (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride?
The canonical SMILES for (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride is CCOCCN1CC(c2ccccc2)[C@H](N)[C@@H](C)C1.Cl.Cl.
What is the InChIKey of (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride?
The InChIKey is AXRRJQOMGYCFPJ-YORMZRPGSA-N. The full InChI is InChI=1S/C16H26N2O.2ClH/c1-3-19-10-9-18-11-13(2)16(17)15(12-18)14-7-5-4-6-8-14;;/h4-8,13,15-16H,3,9-12,17H2,1-2H3;2*1H/t13-,15?,16+;;/m0../s1.
What are the key properties of (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride?
(3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride has a molecular weight of 335.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride is sourced from PubChem (CID 3079968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).