(3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine

C21H28N2O2 — CID 45255008

IUPAC(3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine
SMILESCOc1ccc(N2CC[C@@H](N)[C@@H](c3ccc(C)c(C)c3)C2)cc1OC
InChIInChI=1S/C21H28N2O2/c1-14-5-6-16(11-15(14)2)18-13-23(10-9-19(18)22)17-7-8-20(24-3)21(12-17)25-4/h5-8,11-12,18-19H,9-10,13,22H2,1-4H3/t18-,19-/m1/s1
InChIKeyWKWHPPKMVLQTBL-RTBURBONSA-N
MW340.47 g/mol
LogP3.64
Rot. Bonds4

About (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine

(3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine (PubChem CID 45255008) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine
PubChem CID45255008
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine
SMILESCOc1ccc(N2CC[C@@H](N)[C@@H](c3ccc(C)c(C)c3)C2)cc1OC
InChIInChI=1S/C21H28N2O2/c1-14-5-6-16(11-15(14)2)18-13-23(10-9-19(18)22)17-7-8-20(24-3)21(12-17)25-4/h5-8,11-12,18-19H,9-10,13,22H2,1-4H3/t18-,19-/m1/s1
InChIKeyWKWHPPKMVLQTBL-RTBURBONSA-N
XLogP3.64
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)piperidin-4-amine;hydrochloride
CID 45255003
4-amino-1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 150618822
(3R,4R)-3-(2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-4-amine
CID 11696837
(3R,4S)-3-(4-ethoxy-3-methoxyphenyl)-1-methylpiperidin-4-amine
CID 70021225
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
[(3R,4R)-4-amino-1-(3,4-dimethoxyphenyl)piperidin-3-yl]-(1,3-oxazolidin-3-yl)methanone
CID 11508290
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-amine
CID 60860962
trans-(1R,2S)-2-(3-methoxy-4-methylphenyl)cyclopropan-1-amine
CID 54194061
1-[4-amino-3-(3-fluoro-4-methoxyphenyl)piperidin-1-yl]ethanone
CID 82625034
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine?
The IUPAC name of (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine (CID 45255008) is (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine.
What is the SMILES notation for (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine?
The canonical SMILES for (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine is COc1ccc(N2CC[C@@H](N)[C@@H](c3ccc(C)c(C)c3)C2)cc1OC.
What is the InChIKey of (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine?
The InChIKey is WKWHPPKMVLQTBL-RTBURBONSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14-5-6-16(11-15(14)2)18-13-23(10-9-19(18)22)17-7-8-20(24-3)21(12-17)25-4/h5-8,11-12,18-19H,9-10,13,22H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine?
(3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine has a molecular weight of 340.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)piperidin-4-amine is sourced from PubChem (CID 45255008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).