4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine

C21H29N3O — CID 158882212

IUPAC4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCCc2ccccn2)c1
InChIInChI=1S/C21H29N3O/c1-16-13-19(24-21(22)14-16)15-17-7-6-10-20(17)25-12-5-3-9-18-8-2-4-11-23-18/h2,4,8,11,13-14,17,20H,3,5-7,9-10,12,15H2,1H3,(H2,22,24)/t17-,20-/m0/s1
InChIKeyDBLIYYVAQCMASN-PXNSSMCTSA-N
MW339.48 g/mol
LogP4.12
Rot. Bonds8

About 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine

4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine (PubChem CID 158882212) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine
PubChem CID158882212
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCCc2ccccn2)c1
InChIInChI=1S/C21H29N3O/c1-16-13-19(24-21(22)14-16)15-17-7-6-10-20(17)25-12-5-3-9-18-8-2-4-11-23-18/h2,4,8,11,13-14,17,20H,3,5-7,9-10,12,15H2,1H3,(H2,22,24)/t17-,20-/m0/s1
InChIKeyDBLIYYVAQCMASN-PXNSSMCTSA-N
XLogP4.12
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine?
The IUPAC name of 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine (CID 158882212) is 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCCc2ccccn2)c1.
What is the InChIKey of 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine?
The InChIKey is DBLIYYVAQCMASN-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H29N3O/c1-16-13-19(24-21(22)14-16)15-17-7-6-10-20(17)25-12-5-3-9-18-8-2-4-11-23-18/h2,4,8,11,13-14,17,20H,3,5-7,9-10,12,15H2,1H3,(H2,22,24)/t17-,20-/m0/s1.
What are the key properties of 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine?
4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine has a molecular weight of 339.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine is sourced from PubChem (CID 158882212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).