(3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine

C13H20N2O2 — CID 96594536

IUPAC(3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine
SMILESCOc1ccc([C@H]2CN(C)C[C@H]2N)c(OC)c1
InChIInChI=1S/C13H20N2O2/c1-15-7-11(12(14)8-15)10-5-4-9(16-2)6-13(10)17-3/h4-6,11-12H,7-8,14H2,1-3H3/t11-,12-/m1/s1
InChIKeyTUJBJQKETRTNLU-VXGBXAGGSA-N
MW236.31 g/mol
LogP1.06
Rot. Bonds3

About (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine

(3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine (PubChem CID 96594536) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine
PubChem CID96594536
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine
SMILESCOc1ccc([C@H]2CN(C)C[C@H]2N)c(OC)c1
InChIInChI=1S/C13H20N2O2/c1-15-7-11(12(14)8-15)10-5-4-9(16-2)6-13(10)17-3/h4-6,11-12H,7-8,14H2,1-3H3/t11-,12-/m1/s1
InChIKeyTUJBJQKETRTNLU-VXGBXAGGSA-N
XLogP1.06
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2R)-2-(2,4-dimethoxyphenyl)cyclopropan-1-amine
CID 39238725
4-(2-methoxyphenyl)-1-methylpyrrolidin-3-amine
CID 82395877
2-(2,4-dimethoxyphenyl)cycloheptan-1-ol
CID 62800812
4-(3-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-amine
CID 82391825
3-(2,4-dimethoxyphenyl)cyclopentan-1-amine
CID 64503651
1,2-bis[2-(2,4-dimethoxyphenyl)ethyl]pyrazolidin-4-amine
CID 20519799
(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 141001034
5-amino-6-(2,4-dimethoxyphenyl)piperidin-2-one
CID 64541230
1-(3-chloro-2-methylcyclopentyl)-2,4-dimethoxybenzene
CID 64910330
(3aS,10bS)-8-methoxy-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168448
2-(2,4-dimethoxyphenyl)-N-methylcycloheptan-1-amine
CID 62802296
2-(2,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 81008806

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine?
The IUPAC name of (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine (CID 96594536) is (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine is COc1ccc([C@H]2CN(C)C[C@H]2N)c(OC)c1.
What is the InChIKey of (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine?
The InChIKey is TUJBJQKETRTNLU-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15-7-11(12(14)8-15)10-5-4-9(16-2)6-13(10)17-3/h4-6,11-12H,7-8,14H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine?
(3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine has a molecular weight of 236.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 96594536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).