6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

C21H30N4O2 — CID 56835762

IUPAC6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCOc1ccccc1CNCCO[C@@H]1CNC[C@@H]1Cc1cc(C)cc(N)n1
InChIInChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1
InChIKeyCNZPKQOAIMARQF-FXAWDEMLSA-N
MW370.50 g/mol
LogP1.92
Rot. Bonds9

About 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 56835762) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID56835762
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCOc1ccccc1CNCCO[C@@H]1CNC[C@@H]1Cc1cc(C)cc(N)n1
InChIInChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1
InChIKeyCNZPKQOAIMARQF-FXAWDEMLSA-N
XLogP1.92
TPSA81.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 56835762) is 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is COc1ccccc1CNCCO[C@@H]1CNC[C@@H]1Cc1cc(C)cc(N)n1.
What is the InChIKey of 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is CNZPKQOAIMARQF-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1.
What are the key properties of 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 370.50 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4S)-4-[2-[(2-methoxyphenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 56835762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).