3-[(hex-5-ynylamino)methyl]pentan-3-ol

C12H23NO — CID 106211950

IUPAC3-[(hex-5-ynylamino)methyl]pentan-3-ol
SMILESC#CCCCCNCC(O)(CC)CC
InChIInChI=1S/C12H23NO/c1-4-7-8-9-10-13-11-12(14,5-2)6-3/h1,13-14H,5-11H2,2-3H3
InChIKeyPMIJHRCBDWVQSB-UHFFFAOYSA-N
MW197.32 g/mol
LogP1.93
Rot. Bonds8

About 3-[(hex-5-ynylamino)methyl]pentan-3-ol

3-[(hex-5-ynylamino)methyl]pentan-3-ol (PubChem CID 106211950) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-[(hex-5-ynylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(hex-5-ynylamino)methyl]pentan-3-ol
PubChem CID106211950
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-[(hex-5-ynylamino)methyl]pentan-3-ol
SMILESC#CCCCCNCC(O)(CC)CC
InChIInChI=1S/C12H23NO/c1-4-7-8-9-10-13-11-12(14,5-2)6-3/h1,13-14H,5-11H2,2-3H3
InChIKeyPMIJHRCBDWVQSB-UHFFFAOYSA-N
XLogP1.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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-[(decylamino)methyl]pentan-3-ol
CID 65111652
1-(hex-5-ynylamino)-2,3-dimethylbutan-2-ol
CID 106211303
N-(2,2,2-trifluoroethyl)hex-5-yn-1-amine
CID 106211409
3-[(5,5,5-trifluoropentylamino)methyl]pentan-3-ol
CID 114493463
3-[(7-methyloctylamino)methyl]pentan-3-ol
CID 107814894
2,3-dimethyl-1-(pent-4-ynylamino)butan-2-ol
CID 106221057
4-[(2-ethyl-2-hydroxybutyl)amino]butanoic acid
CID 65111208
4-(hex-5-ynylamino)butan-1-ol
CID 106211716
3-[(3-methylsulfonylpropylamino)methyl]pentan-3-ol
CID 65111392
N-ethylpent-4-yn-1-amine
CID 12615597
3-[[3-(2-hydroxyethoxy)propylamino]methyl]pentan-3-ol
CID 106309987
4-[(2-ethyl-2-hydroxybutyl)amino]-N'-hydroxybutanimidamide
CID 77056368

Frequently Asked Questions

What is the IUPAC name of 3-[(hex-5-ynylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(hex-5-ynylamino)methyl]pentan-3-ol (CID 106211950) is 3-[(hex-5-ynylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(hex-5-ynylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(hex-5-ynylamino)methyl]pentan-3-ol is C#CCCCCNCC(O)(CC)CC.
What is the InChIKey of 3-[(hex-5-ynylamino)methyl]pentan-3-ol?
The InChIKey is PMIJHRCBDWVQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-7-8-9-10-13-11-12(14,5-2)6-3/h1,13-14H,5-11H2,2-3H3.
What are the key properties of 3-[(hex-5-ynylamino)methyl]pentan-3-ol?
3-[(hex-5-ynylamino)methyl]pentan-3-ol has a molecular weight of 197.32 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hex-5-ynylamino)methyl]pentan-3-ol is sourced from PubChem (CID 106211950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).