3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol

C14H27NO — CID 13113251

IUPAC3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol
SMILESCCCCCCC#CC(O)(CN)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-5-6-7-8-9-10-11-14(16,12-15)13(2,3)4/h16H,5-9,12,15H2,1-4H3
InChIKeyDILVCGFCAOFDGE-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.70
Rot. Bonds5

About 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol

3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol (PubChem CID 13113251) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol
PubChem CID13113251
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol
SMILESCCCCCCC#CC(O)(CN)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-5-6-7-8-9-10-11-14(16,12-15)13(2,3)4/h16H,5-9,12,15H2,1-4H3
InChIKeyDILVCGFCAOFDGE-UHFFFAOYSA-N
XLogP2.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.70
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

1-amino-2,3-dimethylnon-4-yne-2,3-diol
CID 141319209
2,2,3,3-tetramethyldodec-4-yne
CID 123959581
2-methyldec-3-yne-1,2-diol
CID 121216457
6-methyltridec-7-yn-6-ol
CID 10353086
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
3-methylundec-1-en-4-yn-3-ol
CID 121007343
2-methyltrideca-3,5-diyn-2-ol
CID 101092007
1,1,1-trifluoroundec-2-yne
CID 87327647
henicos-8-yne
CID 22224321
octadec-5-yn-1-amine
CID 87547791
tridec-6-yn-1-amine
CID 15707496
dodec-4-yn-1-amine
CID 15707491

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol?
The IUPAC name of 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol (CID 13113251) is 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol.
What is the SMILES notation for 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol?
The canonical SMILES for 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol is CCCCCCC#CC(O)(CN)C(C)(C)C.
What is the InChIKey of 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol?
The InChIKey is DILVCGFCAOFDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-5-6-7-8-9-10-11-14(16,12-15)13(2,3)4/h16H,5-9,12,15H2,1-4H3.
What are the key properties of 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol?
3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol has a molecular weight of 225.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol is sourced from PubChem (CID 13113251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).