3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol

C15H34N2O2 — CID 91055983

IUPAC3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol
SMILESCCCC(O)C(O)(CCNC(C)C)CN(CC)CC
InChIInChI=1S/C15H34N2O2/c1-6-9-14(18)15(19,10-11-16-13(4)5)12-17(7-2)8-3/h13-14,16,18-19H,6-12H2,1-5H3
InChIKeyNDTUVDJIQXIFHH-UHFFFAOYSA-N
MW274.45 g/mol
LogP1.61
Rot. Bonds11

About 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol

3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol (PubChem CID 91055983) has the molecular formula C15H34N2O2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol.

Molecular Properties

Compound Name3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol
PubChem CID91055983
Molecular FormulaC15H34N2O2
Molecular Weight274.45 g/mol
Exact Mass274.26
IUPAC Name3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol
SMILESCCCC(O)C(O)(CCNC(C)C)CN(CC)CC
InChIInChI=1S/C15H34N2O2/c1-6-9-14(18)15(19,10-11-16-13(4)5)12-17(7-2)8-3/h13-14,16,18-19H,6-12H2,1-5H3
InChIKeyNDTUVDJIQXIFHH-UHFFFAOYSA-N
XLogP1.61
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol?
The IUPAC name of 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol (CID 91055983) is 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol.
What is the SMILES notation for 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol?
The canonical SMILES for 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol is CCCC(O)C(O)(CCNC(C)C)CN(CC)CC.
What is the InChIKey of 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol?
The InChIKey is NDTUVDJIQXIFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N2O2/c1-6-9-14(18)15(19,10-11-16-13(4)5)12-17(7-2)8-3/h13-14,16,18-19H,6-12H2,1-5H3.
What are the key properties of 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol?
3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol has a molecular weight of 274.45 g/mol, XLogP of 1.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-1-(propan-2-ylamino)heptane-3,4-diol is sourced from PubChem (CID 91055983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).