3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine

C17H24N2O — CID 63214593

IUPAC3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCN)ccc1OCCCN1CCCC1
InChIInChI=1S/C17H24N2O/c1-15-14-16(6-4-9-18)7-8-17(15)20-13-5-12-19-10-2-3-11-19/h7-8,14H,2-3,5,9-13,18H2,1H3
InChIKeyFZNDDBDSCUXCJJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.17
Rot. Bonds5

About 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine

3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine (PubChem CID 63214593) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
PubChem CID63214593
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCN)ccc1OCCCN1CCCC1
InChIInChI=1S/C17H24N2O/c1-15-14-16(6-4-9-18)7-8-17(15)20-13-5-12-19-10-2-3-11-19/h7-8,14H,2-3,5,9-13,18H2,1H3
InChIKeyFZNDDBDSCUXCJJ-UHFFFAOYSA-N
XLogP2.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63214707
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 113437060
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 63214723
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 81325676
3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921881
3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
CID 114675221
4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine
CID 63214676
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 114675731
3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 55161145
3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 83134569

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine (CID 63214593) is 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine is Cc1cc(C#CCN)ccc1OCCCN1CCCC1.
What is the InChIKey of 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is FZNDDBDSCUXCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-15-14-16(6-4-9-18)7-8-17(15)20-13-5-12-19-10-2-3-11-19/h7-8,14H,2-3,5,9-13,18H2,1H3.
What are the key properties of 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine?
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 272.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63214593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).