3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol

C15H21NO — CID 54970088

IUPAC3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCCN(Cc1ccc(C#CCO)cc1)C(C)C
InChIInChI=1S/C15H21NO/c1-4-16(13(2)3)12-15-9-7-14(8-10-15)6-5-11-17/h7-10,13,17H,4,11-12H2,1-3H3
InChIKeySNRNVORALFKVQA-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.26
Rot. Bonds4

About 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 54970088) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID54970088
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCCN(Cc1ccc(C#CCO)cc1)C(C)C
InChIInChI=1S/C15H21NO/c1-4-16(13(2)3)12-15-9-7-14(8-10-15)6-5-11-17/h7-10,13,17H,4,11-12H2,1-3H3
InChIKeySNRNVORALFKVQA-UHFFFAOYSA-N
XLogP2.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 54970088) is 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol is CCN(Cc1ccc(C#CCO)cc1)C(C)C.
What is the InChIKey of 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is SNRNVORALFKVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-16(13(2)3)12-15-9-7-14(8-10-15)6-5-11-17/h7-10,13,17H,4,11-12H2,1-3H3.
What are the key properties of 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 231.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54970088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).