(2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine

C21H29N3O — CID 22879211

IUPAC(2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(N(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H29N3O/c1-24(2)18-11-12-20(25-3)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyBGXQNEJEOAGRKU-FPOVZHCZSA-N
MW339.48 g/mol
LogP3.34
Rot. Bonds6

About (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 22879211) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID22879211
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(N(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H29N3O/c1-24(2)18-11-12-20(25-3)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyBGXQNEJEOAGRKU-FPOVZHCZSA-N
XLogP3.34
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine (CID 22879211) is (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(N(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is BGXQNEJEOAGRKU-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H29N3O/c1-24(2)18-11-12-20(25-3)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 339.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 22879211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).