4-(heptylamino)-1-methoxybutan-2-ol

C12H27NO2 — CID 106245003

IUPAC4-(heptylamino)-1-methoxybutan-2-ol
SMILESCCCCCCCNCCC(O)COC
InChIInChI=1S/C12H27NO2/c1-3-4-5-6-7-9-13-10-8-12(14)11-15-2/h12-14H,3-11H2,1-2H3
InChIKeyDETISGJBWMYXMD-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.94
Rot. Bonds11

About 4-(heptylamino)-1-methoxybutan-2-ol

4-(heptylamino)-1-methoxybutan-2-ol (PubChem CID 106245003) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 4-(heptylamino)-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-(heptylamino)-1-methoxybutan-2-ol
PubChem CID106245003
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name4-(heptylamino)-1-methoxybutan-2-ol
SMILESCCCCCCCNCCC(O)COC
InChIInChI=1S/C12H27NO2/c1-3-4-5-6-7-9-13-10-8-12(14)11-15-2/h12-14H,3-11H2,1-2H3
InChIKeyDETISGJBWMYXMD-UHFFFAOYSA-N
XLogP1.94
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-3-octoxypropyl)amino]-1-methoxybutan-2-ol
CID 106246427
4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
CID 106246483
3-(pentacosylamino)propane-1,1-diol
CID 87068583
(7R)-18-(heptadecylamino)octadecan-7-ol
CID 88529231
N-(3-hydroxy-4-methoxybutyl)octanamide
CID 103877091
N-(3-hydroxy-4-methoxybutyl)dodecanamide
CID 103876970
4-[(3-hydroxy-4-methoxybutyl)amino]-2-methylbutan-2-ol
CID 106246562
3-(dodecylamino)propane-1,1-diol;hydrochloride
CID 173003690
3-(nonadecylamino)propane-1,1-diol;hydrochloride
CID 173363692
N-(4-methoxybutyl)tetradecan-1-amine
CID 145085752
1-methoxy-4-(4-phenylbutylamino)butan-2-ol
CID 106246401
N-(3-hydroxy-4-methoxybutyl)formamide
CID 106243326

Frequently Asked Questions

What is the IUPAC name of 4-(heptylamino)-1-methoxybutan-2-ol?
The IUPAC name of 4-(heptylamino)-1-methoxybutan-2-ol (CID 106245003) is 4-(heptylamino)-1-methoxybutan-2-ol.
What is the SMILES notation for 4-(heptylamino)-1-methoxybutan-2-ol?
The canonical SMILES for 4-(heptylamino)-1-methoxybutan-2-ol is CCCCCCCNCCC(O)COC.
What is the InChIKey of 4-(heptylamino)-1-methoxybutan-2-ol?
The InChIKey is DETISGJBWMYXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-3-4-5-6-7-9-13-10-8-12(14)11-15-2/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-(heptylamino)-1-methoxybutan-2-ol?
4-(heptylamino)-1-methoxybutan-2-ol has a molecular weight of 217.35 g/mol, XLogP of 1.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptylamino)-1-methoxybutan-2-ol is sourced from PubChem (CID 106245003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).