3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine

C17H23NO — CID 114544341

IUPAC3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine
SMILESC#CCOc1ccccc1CNC1CCC(C)(C)C1
InChIInChI=1S/C17H23NO/c1-4-11-19-16-8-6-5-7-14(16)13-18-15-9-10-17(2,3)12-15/h1,5-8,15,18H,9-13H2,2-3H3
InChIKeySJQVCURVYQXXTF-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.37
Rot. Bonds5

About 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine

3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine (PubChem CID 114544341) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine
PubChem CID114544341
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine
SMILESC#CCOc1ccccc1CNC1CCC(C)(C)C1
InChIInChI=1S/C17H23NO/c1-4-11-19-16-8-6-5-7-14(16)13-18-15-9-10-17(2,3)12-15/h1,5-8,15,18H,9-13H2,2-3H3
InChIKeySJQVCURVYQXXTF-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-prop-2-ynoxyphenyl)methylamino]cyclohexan-1-ol
CID 28615243
3-methoxy-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine
CID 103081772
N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine
CID 103902341
1-propyl-N-[(2-prop-2-ynoxyphenyl)methyl]piperidin-4-amine
CID 28718379
N-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114545992
2-[[(3,3-dimethylcyclohexyl)amino]methyl]phenol
CID 81422757
4-[(2-prop-2-ynoxyphenyl)methylamino]pyrrolidin-2-one
CID 114155088
3,3-dimethyl-N-(quinolin-8-ylmethyl)cyclopentan-1-amine
CID 81428857
1,1-dicyclopropyl-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28661521
3,3-dimethyl-N-[(2-pyrazol-1-ylphenyl)methyl]cyclopentan-1-amine
CID 80706227
1-(cyclopropylmethyl)-2-prop-2-ynoxybenzene
CID 162161399
N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601915

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine (CID 114544341) is 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine is C#CCOc1ccccc1CNC1CCC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine?
The InChIKey is SJQVCURVYQXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-11-19-16-8-6-5-7-14(16)13-18-15-9-10-17(2,3)12-15/h1,5-8,15,18H,9-13H2,2-3H3.
What are the key properties of 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine?
3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine has a molecular weight of 257.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 114544341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).