2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol

C12H27NO2 — CID 106508329

IUPAC2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol
SMILESCCC(CN)(CO)CCOCCC(C)C
InChIInChI=1S/C12H27NO2/c1-4-12(9-13,10-14)6-8-15-7-5-11(2)3/h11,14H,4-10,13H2,1-3H3
InChIKeyUMTOBLWXGAXKIT-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.79
Rot. Bonds9

About 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol

2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol (PubChem CID 106508329) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol
PubChem CID106508329
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol
SMILESCCC(CN)(CO)CCOCCC(C)C
InChIInChI=1S/C12H27NO2/c1-4-12(9-13,10-14)6-8-15-7-5-11(2)3/h11,14H,4-10,13H2,1-3H3
InChIKeyUMTOBLWXGAXKIT-UHFFFAOYSA-N
XLogP1.79
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.79
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

2-(aminomethyl)-4-methyl-2-(2-propoxyethyl)pentan-1-ol
CID 106507904
2-(aminomethyl)-2-(2-propoxyethyl)pentan-1-ol
CID 106506442
2-(aminomethyl)-2-ethylpropane-1,3-diol
CID 22736429
4-ethoxy-2,2-diethylbutan-1-amine
CID 62725698
1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
CID 166562519
2-(aminomethyl)-4-(4-bromophenoxy)-2-ethylbutan-1-ol
CID 106508332
2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol
CID 106459753
2-(aminomethyl)-2-(3-ethoxypropyl)-4-methylpentan-1-ol
CID 106507842
ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate
CID 106488335
diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
CID 103972541
2-ethyl-2-[2-(2-methylpropoxy)ethyl]hexan-1-amine
CID 106456779
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol (CID 106508329) is 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol is CCC(CN)(CO)CCOCCC(C)C.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol?
The InChIKey is UMTOBLWXGAXKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-4-12(9-13,10-14)6-8-15-7-5-11(2)3/h11,14H,4-10,13H2,1-3H3.
What are the key properties of 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol?
2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol has a molecular weight of 217.35 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol is sourced from PubChem (CID 106508329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).