3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol

C12H27NO2 — CID 103377078

IUPAC3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol
SMILESCCCC(CN)(CCC)OC(C)C(C)O
InChIInChI=1S/C12H27NO2/c1-5-7-12(9-13,8-6-2)15-11(4)10(3)14/h10-11,14H,5-9,13H2,1-4H3
InChIKeyKTIWYAPRHHFKLJ-UHFFFAOYSA-N
MW217.35 g/mol
LogP2.07
Rot. Bonds8

About 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol

3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol (PubChem CID 103377078) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol.

Molecular Properties

Compound Name3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol
PubChem CID103377078
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol
SMILESCCCC(CN)(CCC)OC(C)C(C)O
InChIInChI=1S/C12H27NO2/c1-5-7-12(9-13,8-6-2)15-11(4)10(3)14/h10-11,14H,5-9,13H2,1-4H3
InChIKeyKTIWYAPRHHFKLJ-UHFFFAOYSA-N
XLogP2.07
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)-2,6-dimethylheptan-4-yl]oxybutan-2-ol
CID 103377208
1-(1-amino-2-methylpropan-2-yl)oxyethanol
CID 87187146
2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid
CID 103377742
4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
CID 123414810
4-propylheptan-4-yloxymethanamine
CID 23136762
ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate
CID 65051300
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
ethyl (2R,3S)-2-fluoro-3-hydroxybutanoate
CID 97048138
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
1-(3-methylhexan-3-yloxy)ethanol
CID 87753364
2-[3-(aminomethyl)pentan-3-yloxy]-N-pentylpropanamide
CID 65050972
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol?
The IUPAC name of 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol (CID 103377078) is 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol.
What is the SMILES notation for 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol?
The canonical SMILES for 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol is CCCC(CN)(CCC)OC(C)C(C)O.
What is the InChIKey of 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol?
The InChIKey is KTIWYAPRHHFKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-5-7-12(9-13,8-6-2)15-11(4)10(3)14/h10-11,14H,5-9,13H2,1-4H3.
What are the key properties of 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol?
3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol has a molecular weight of 217.35 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)heptan-4-yloxy]butan-2-ol is sourced from PubChem (CID 103377078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).