[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine

C16H26N2O — CID 62063241

IUPAC[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine
SMILESCc1cc(C)cc(OCCCN2CCC(CN)C2)c1
InChIInChI=1S/C16H26N2O/c1-13-8-14(2)10-16(9-13)19-7-3-5-18-6-4-15(11-17)12-18/h8-10,15H,3-7,11-12,17H2,1-2H3
InChIKeyLDSJNPUMEIYKKJ-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.35
Rot. Bonds6

About [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine

[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine (PubChem CID 62063241) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine
PubChem CID62063241
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine
SMILESCc1cc(C)cc(OCCCN2CCC(CN)C2)c1
InChIInChI=1S/C16H26N2O/c1-13-8-14(2)10-16(9-13)19-7-3-5-18-6-4-15(11-17)12-18/h8-10,15H,3-7,11-12,17H2,1-2H3
InChIKeyLDSJNPUMEIYKKJ-UHFFFAOYSA-N
XLogP2.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681512
[1-[2-(4-propoxyphenoxy)ethyl]pyrrolidin-3-yl]methanamine
CID 62063950
1-[3-(3,5-dimethylphenoxy)propyl]-4-methylpyrrolidin-3-amine
CID 103576527
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534
[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120966074
[4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine
CID 114961293
[(3S)-1-butylpyrrolidin-3-yl]methanamine
CID 42257234
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methanamine
CID 22390813
1-[2-[2-(3,5-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2270730
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357
[1-[2-(4-ethoxyphenoxy)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915656
(3S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-3-amine
CID 81491707

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine (CID 62063241) is [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine is Cc1cc(C)cc(OCCCN2CCC(CN)C2)c1.
What is the InChIKey of [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine?
The InChIKey is LDSJNPUMEIYKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13-8-14(2)10-16(9-13)19-7-3-5-18-6-4-15(11-17)12-18/h8-10,15H,3-7,11-12,17H2,1-2H3.
What are the key properties of [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine?
[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine has a molecular weight of 262.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 62063241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).