3-(heptan-3-ylamino)-4-methoxybutan-1-ol

C12H27NO2 — CID 115722634

IUPAC3-(heptan-3-ylamino)-4-methoxybutan-1-ol
SMILESCCCCC(CC)NC(CCO)COC
InChIInChI=1S/C12H27NO2/c1-4-6-7-11(5-2)13-12(8-9-14)10-15-3/h11-14H,4-10H2,1-3H3
InChIKeyANLJKFFEQBQZGH-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.94
Rot. Bonds10

About 3-(heptan-3-ylamino)-4-methoxybutan-1-ol

3-(heptan-3-ylamino)-4-methoxybutan-1-ol (PubChem CID 115722634) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 3-(heptan-3-ylamino)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-(heptan-3-ylamino)-4-methoxybutan-1-ol
PubChem CID115722634
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name3-(heptan-3-ylamino)-4-methoxybutan-1-ol
SMILESCCCCC(CC)NC(CCO)COC
InChIInChI=1S/C12H27NO2/c1-4-6-7-11(5-2)13-12(8-9-14)10-15-3/h11-14H,4-10H2,1-3H3
InChIKeyANLJKFFEQBQZGH-UHFFFAOYSA-N
XLogP1.94
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
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

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Related Compounds

3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol
CID 115723206
3-(hept-6-en-3-ylamino)-4-methoxybutan-1-ol
CID 115722621
2-(1-methoxyhexan-2-ylamino)-3-methylpentan-1-ol
CID 115891633
4-(1-methoxyhexan-2-ylamino)-3-methylbutan-1-ol
CID 115725096
(2S)-1-methoxy-N-methylhexan-2-amine
CID 177242292
3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol
CID 23169302
4-methoxy-3-(oct-7-en-4-ylamino)butan-1-ol
CID 115722644
butyl 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]acetate
CID 106159517
2-[2-(1-methoxyhexan-2-ylamino)ethoxy]ethanol
CID 115707263
3-(1-methoxybutan-2-ylamino)-4,4-dimethylpentan-1-ol
CID 104925958
3-(methylamino)heptan-1-ol
CID 13033821
4-methoxy-3-(4-methylpentan-2-ylamino)butan-1-ol
CID 115722598

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-3-ylamino)-4-methoxybutan-1-ol?
The IUPAC name of 3-(heptan-3-ylamino)-4-methoxybutan-1-ol (CID 115722634) is 3-(heptan-3-ylamino)-4-methoxybutan-1-ol.
What is the SMILES notation for 3-(heptan-3-ylamino)-4-methoxybutan-1-ol?
The canonical SMILES for 3-(heptan-3-ylamino)-4-methoxybutan-1-ol is CCCCC(CC)NC(CCO)COC.
What is the InChIKey of 3-(heptan-3-ylamino)-4-methoxybutan-1-ol?
The InChIKey is ANLJKFFEQBQZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-4-6-7-11(5-2)13-12(8-9-14)10-15-3/h11-14H,4-10H2,1-3H3.
What are the key properties of 3-(heptan-3-ylamino)-4-methoxybutan-1-ol?
3-(heptan-3-ylamino)-4-methoxybutan-1-ol has a molecular weight of 217.35 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-3-ylamino)-4-methoxybutan-1-ol is sourced from PubChem (CID 115722634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).