1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine

C16H23NO — CID 62311991

IUPAC1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine
SMILESCC#CCOc1c(C)cc(CC(N)CC)cc1C
InChIInChI=1S/C16H23NO/c1-5-7-8-18-16-12(3)9-14(10-13(16)4)11-15(17)6-2/h9-10,15H,6,8,11,17H2,1-4H3
InChIKeyIXEGSSZBZSJZKJ-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.99
Rot. Bonds5

About 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine

1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine (PubChem CID 62311991) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine
PubChem CID62311991
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine
SMILESCC#CCOc1c(C)cc(CC(N)CC)cc1C
InChIInChI=1S/C16H23NO/c1-5-7-8-18-16-12(3)9-14(10-13(16)4)11-15(17)6-2/h9-10,15H,6,8,11,17H2,1-4H3
InChIKeyIXEGSSZBZSJZKJ-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.99
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

1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
CID 79887773
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile
CID 54930389
1-(4-but-2-ynoxy-3-chloro-5-methoxyphenyl)butan-2-amine
CID 62311791
1-(3,5-dimethyl-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890397
1-[4-(2-fluoroethoxy)-3,5-dimethylphenyl]butan-2-amine
CID 80695276
4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
CID 54930345
3-[4-(2-aminobutyl)-2,6-dimethylphenoxy]propanamide
CID 60907081
1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60915943
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]-N-methylacetamide
CID 54930344
(2S)-1-(3,5-dimethylphenyl)butan-2-amine
CID 104932267
1-[3,5-dimethyl-4-(thiophen-2-ylmethoxy)phenyl]butan-2-amine
CID 60907942
1-[3,5-dimethyl-4-[(5-methyloxolan-2-yl)methoxy]phenyl]butan-2-amine
CID 103136573

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine?
The IUPAC name of 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine (CID 62311991) is 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine is CC#CCOc1c(C)cc(CC(N)CC)cc1C.
What is the InChIKey of 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine?
The InChIKey is IXEGSSZBZSJZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-7-8-18-16-12(3)9-14(10-13(16)4)11-15(17)6-2/h9-10,15H,6,8,11,17H2,1-4H3.
What are the key properties of 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine?
1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine has a molecular weight of 245.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine is sourced from PubChem (CID 62311991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).