3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol

C12H25NO — CID 106115291

IUPAC3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol
SMILESC=C(C)CCNCC(CCC)CCO
InChIInChI=1S/C12H25NO/c1-4-5-12(7-9-14)10-13-8-6-11(2)3/h12-14H,2,4-10H2,1,3H3
InChIKeyHMEFBIBMHWETSF-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.34
Rot. Bonds9

About 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol

3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol (PubChem CID 106115291) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol
PubChem CID106115291
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol
SMILESC=C(C)CCNCC(CCC)CCO
InChIInChI=1S/C12H25NO/c1-4-5-12(7-9-14)10-13-8-6-11(2)3/h12-14H,2,4-10H2,1,3H3
InChIKeyHMEFBIBMHWETSF-UHFFFAOYSA-N
XLogP2.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-Pent-1-en-2-ylpyrrolidin-3-yl)methanol
CID 68178211
6-(Ethylamino)-4-methylidenehexan-1-ol
CID 88529932
1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-3-ethyl-5-methylhexan-1-ol
CID 88588672
2-Methyl-4-[(pent-4-enylamino)methyl]hexan-1-ol
CID 89126691
4-Methyl-3-(3-methylbut-3-enylamino)pentan-1-ol
CID 104926876
3-(Methylaminomethyl)hexan-1-ol
CID 106115503
3-Piperidin-4-ylbut-3-en-1-ol
CID 117268286
(4R)-4-(aminomethyl)-5-methylhex-5-en-1-ol
CID 142031045
1-(Ethylamino)-5-methylhexan-3-ol;4-ethyl-2-methylhex-1-ene
CID 145466255
4-[(Butan-2-ylamino)methyl]hept-1-en-2-ol
CID 156325451
[4-(2-Methylprop-2-enyl)piperidin-4-yl]methanol
CID 156796666
6-(Ethylamino)-3,3,5,5-tetramethyl-2-methylidenehexan-1-ol
CID 163982710

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol?
The IUPAC name of 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol (CID 106115291) is 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol.
What is the SMILES notation for 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol?
The canonical SMILES for 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol is C=C(C)CCNCC(CCC)CCO.
What is the InChIKey of 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol?
The InChIKey is HMEFBIBMHWETSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-4-5-12(7-9-14)10-13-8-6-11(2)3/h12-14H,2,4-10H2,1,3H3.
What are the key properties of 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol?
3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol has a molecular weight of 199.34 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylbut-3-enylamino)methyl]hexan-1-ol is sourced from PubChem (CID 106115291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).