3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine

C16H23NO — CID 114210068

IUPAC3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
SMILESCC(C)(C)CCCOc1cccc(C#CCN)c1
InChIInChI=1S/C16H23NO/c1-16(2,3)10-6-12-18-15-9-4-7-14(13-15)8-5-11-17/h4,7,9,13H,6,10-12,17H2,1-3H3
InChIKeyZMDHEOMCXHQVTO-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.20
Rot. Bonds4

About 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine

3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine (PubChem CID 114210068) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
PubChem CID114210068
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
SMILESCC(C)(C)CCCOc1cccc(C#CCN)c1
InChIInChI=1S/C16H23NO/c1-16(2,3)10-6-12-18-15-9-4-7-14(13-15)8-5-11-17/h4,7,9,13H,6,10-12,17H2,1-3H3
InChIKeyZMDHEOMCXHQVTO-UHFFFAOYSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-amine
CID 61492088
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
3-[3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 61490516
3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
CID 107754426
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
3-[3-[2-[2-ethoxyethyl(ethyl)amino]ethoxy]phenyl]prop-2-yn-1-amine
CID 63690863
3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66227177

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine (CID 114210068) is 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine is CC(C)(C)CCCOc1cccc(C#CCN)c1.
What is the InChIKey of 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is ZMDHEOMCXHQVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-16(2,3)10-6-12-18-15-9-4-7-14(13-15)8-5-11-17/h4,7,9,13H,6,10-12,17H2,1-3H3.
What are the key properties of 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine?
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 245.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114210068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).