3-methyl-1-(propylamino)oct-6-yn-3-ol

C12H23NO — CID 104813083

IUPAC3-methyl-1-(propylamino)oct-6-yn-3-ol
SMILESCC#CCCC(C)(O)CCNCCC
InChIInChI=1S/C12H23NO/c1-4-6-7-8-12(3,14)9-11-13-10-5-2/h13-14H,5,7-11H2,1-3H3
InChIKeyXYKATKDCJIAPKE-UHFFFAOYSA-N
MW197.32 g/mol
LogP1.93
Rot. Bonds7

About 3-methyl-1-(propylamino)oct-6-yn-3-ol

3-methyl-1-(propylamino)oct-6-yn-3-ol (PubChem CID 104813083) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-methyl-1-(propylamino)oct-6-yn-3-ol.

Molecular Properties

Compound Name3-methyl-1-(propylamino)oct-6-yn-3-ol
PubChem CID104813083
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-methyl-1-(propylamino)oct-6-yn-3-ol
SMILESCC#CCCC(C)(O)CCNCCC
InChIInChI=1S/C12H23NO/c1-4-6-7-8-12(3,14)9-11-13-10-5-2/h13-14H,5,7-11H2,1-3H3
InChIKeyXYKATKDCJIAPKE-UHFFFAOYSA-N
XLogP1.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
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-dimethyl-N-propyloct-6-yn-1-amine
CID 104813839
N-(3,3,3-trifluoropropyl)pent-3-yn-1-amine
CID 104806864
2,2-dimethyl-N-pentyl-N'-pent-3-ynylpropane-1,3-diamine
CID 134309918
2-methyl-1-(propylamino)hexan-2-ol
CID 66039147
1-(2-methoxyethylamino)-3-methyltridecan-3-ol
CID 66003679
N-(2-ethylsulfanylethyl)pent-3-yn-1-amine
CID 116643789
methyl 2,2-dipropylhept-5-ynoate
CID 57122422
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
2,2-dimethyl-N-propylpropan-1-amine
CID 551573
N-but-2-ynyl-3,3-difluorobutan-1-amine
CID 131227219
methyl 2-hydroxy-2-methyl-3-(pent-3-ynylamino)propanoate
CID 116643935
N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine
CID 116643936

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(propylamino)oct-6-yn-3-ol?
The IUPAC name of 3-methyl-1-(propylamino)oct-6-yn-3-ol (CID 104813083) is 3-methyl-1-(propylamino)oct-6-yn-3-ol.
What is the SMILES notation for 3-methyl-1-(propylamino)oct-6-yn-3-ol?
The canonical SMILES for 3-methyl-1-(propylamino)oct-6-yn-3-ol is CC#CCCC(C)(O)CCNCCC.
What is the InChIKey of 3-methyl-1-(propylamino)oct-6-yn-3-ol?
The InChIKey is XYKATKDCJIAPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-7-8-12(3,14)9-11-13-10-5-2/h13-14H,5,7-11H2,1-3H3.
What are the key properties of 3-methyl-1-(propylamino)oct-6-yn-3-ol?
3-methyl-1-(propylamino)oct-6-yn-3-ol has a molecular weight of 197.32 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(propylamino)oct-6-yn-3-ol is sourced from PubChem (CID 104813083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).