3-hex-4-ynoxy-N-methylaniline

C13H17NO — CID 68734426

IUPAC3-hex-4-ynoxy-N-methylaniline
SMILESCC#CCCCOc1cccc(NC)c1
InChIInChI=1S/C13H17NO/c1-3-4-5-6-10-15-13-9-7-8-12(11-13)14-2/h7-9,11,14H,5-6,10H2,1-2H3
InChIKeyXGHMYVUATOZXDU-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.91
Rot. Bonds5

About 3-hex-4-ynoxy-N-methylaniline

3-hex-4-ynoxy-N-methylaniline (PubChem CID 68734426) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-hex-4-ynoxy-N-methylaniline.

Molecular Properties

Compound Name3-hex-4-ynoxy-N-methylaniline
PubChem CID68734426
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-hex-4-ynoxy-N-methylaniline
SMILESCC#CCCCOc1cccc(NC)c1
InChIInChI=1S/C13H17NO/c1-3-4-5-6-10-15-13-9-7-8-12(11-13)14-2/h7-9,11,14H,5-6,10H2,1-2H3
InChIKeyXGHMYVUATOZXDU-UHFFFAOYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.91
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

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CID 68734106
3-[2-(2-hexoxyethoxy)ethoxy]-N-methylaniline
CID 58828283
N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride
CID 174998877
3-pent-3-ynoxybenzonitrile
CID 104743889
(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
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1-amino-2-[3-(methylamino)phenoxy]ethanol
CID 66691374
N-methyl-6-pent-3-ynoxy-2,3-dihydro-1-benzofuran-3-amine
CID 104805129
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
1-(3-pent-3-ynoxyphenyl)propan-2-amine
CID 104807762
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid
CID 116644726

Frequently Asked Questions

What is the IUPAC name of 3-hex-4-ynoxy-N-methylaniline?
The IUPAC name of 3-hex-4-ynoxy-N-methylaniline (CID 68734426) is 3-hex-4-ynoxy-N-methylaniline.
What is the SMILES notation for 3-hex-4-ynoxy-N-methylaniline?
The canonical SMILES for 3-hex-4-ynoxy-N-methylaniline is CC#CCCCOc1cccc(NC)c1.
What is the InChIKey of 3-hex-4-ynoxy-N-methylaniline?
The InChIKey is XGHMYVUATOZXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-4-5-6-10-15-13-9-7-8-12(11-13)14-2/h7-9,11,14H,5-6,10H2,1-2H3.
What are the key properties of 3-hex-4-ynoxy-N-methylaniline?
3-hex-4-ynoxy-N-methylaniline has a molecular weight of 203.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-4-ynoxy-N-methylaniline is sourced from PubChem (CID 68734426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).