N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine

C16H23NO — CID 112610235

IUPACN-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine
SMILESC#CCCOc1c(C)cccc1CNCC(C)C
InChIInChI=1S/C16H23NO/c1-5-6-10-18-16-14(4)8-7-9-15(16)12-17-11-13(2)3/h1,7-9,13,17H,6,10-12H2,2-4H3
InChIKeyRTESMCKAJMGZBZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.14
Rot. Bonds7

About N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine

N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 112610235) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine
PubChem CID112610235
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine
SMILESC#CCCOc1c(C)cccc1CNCC(C)C
InChIInChI=1S/C16H23NO/c1-5-6-10-18-16-14(4)8-7-9-15(16)12-17-11-13(2)3/h1,7-9,13,17H,6,10-12H2,2-4H3
InChIKeyRTESMCKAJMGZBZ-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.14
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

N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 112610511
N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63056606
N-[[2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112610263
N-[[2-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 115954328
2-methyl-N-[[3-methyl-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 112610248
2-methyl-N-[[3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 112610261
2-methyl-N-[[3-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 106704768
propan-2-yl 2-[2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 115954358
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
2-methyl-N-[[3-methyl-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115954356
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609711
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine (CID 112610235) is N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine is C#CCCOc1c(C)cccc1CNCC(C)C.
What is the InChIKey of N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is RTESMCKAJMGZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-6-10-18-16-14(4)8-7-9-15(16)12-17-11-13(2)3/h1,7-9,13,17H,6,10-12H2,2-4H3.
What are the key properties of N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine?
N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 245.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 112610235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).