(3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine

C20H32N2O3 — CID 97233219

IUPAC(3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine
SMILESCOc1cc(CN2CC[C@H](N[C@@H](C)C3CCOCC3)C2)cc(OC)c1
InChIInChI=1S/C20H32N2O3/c1-15(17-5-8-25-9-6-17)21-18-4-7-22(14-18)13-16-10-19(23-2)12-20(11-16)24-3/h10-12,15,17-18,21H,4-9,13-14H2,1-3H3/t15-,18-/m0/s1
InChIKeyOBGZEGLFBODIIJ-YJBOKZPZSA-N
MW348.49 g/mol
LogP2.68
Rot. Bonds7

About (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine

(3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine (PubChem CID 97233219) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine
PubChem CID97233219
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine
SMILESCOc1cc(CN2CC[C@H](N[C@@H](C)C3CCOCC3)C2)cc(OC)c1
InChIInChI=1S/C20H32N2O3/c1-15(17-5-8-25-9-6-17)21-18-4-7-22(14-18)13-16-10-19(23-2)12-20(11-16)24-3/h10-12,15,17-18,21H,4-9,13-14H2,1-3H3/t15-,18-/m0/s1
InChIKeyOBGZEGLFBODIIJ-YJBOKZPZSA-N
XLogP2.68
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119897115
4-amino-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butanamide
CID 119897168
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-6-ethyl-2-methylpyrimidin-4-amine
CID 133472325
4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine
CID 124776966
1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea
CID 124777389
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide
CID 166301892
4-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 139013055
1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 119041063
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163351114
(1R)-1-cyclopentyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 81395158

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine (CID 97233219) is (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine is COc1cc(CN2CC[C@H](N[C@@H](C)C3CCOCC3)C2)cc(OC)c1.
What is the InChIKey of (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine?
The InChIKey is OBGZEGLFBODIIJ-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15(17-5-8-25-9-6-17)21-18-4-7-22(14-18)13-16-10-19(23-2)12-20(11-16)24-3/h10-12,15,17-18,21H,4-9,13-14H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine?
(3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine has a molecular weight of 348.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 97233219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).