N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine

C21H45InN2 — CID 19904920

IUPACN-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine
SMILESCCCC[In](CCCC)CC1(CNCC)CCCCC1CNCC
InChIInChI=1S/C13H27N2.2C4H9.In/c1-4-14-10-12-8-6-7-9-13(12,3)11-15-5-2;2*1-3-4-2;/h12,14-15H,3-11H2,1-2H3;2*1,3-4H2,2H3;
InChIKeyKYPWYVOLDDZESJ-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.48
Rot. Bonds14

About N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine

N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine (PubChem CID 19904920) has the molecular formula C21H45InN2 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine
PubChem CID19904920
Molecular FormulaC21H45InN2
Molecular Weight440.42 g/mol
Exact Mass440.26
IUPAC NameN-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine
SMILESCCCC[In](CCCC)CC1(CNCC)CCCCC1CNCC
InChIInChI=1S/C13H27N2.2C4H9.In/c1-4-14-10-12-8-6-7-9-13(12,3)11-15-5-2;2*1-3-4-2;/h12,14-15H,3-11H2,1-2H3;2*1,3-4H2,2H3;
InChIKeyKYPWYVOLDDZESJ-UHFFFAOYSA-N
XLogP5.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine (CID 19904920) is N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine is CCCC[In](CCCC)CC1(CNCC)CCCCC1CNCC.
What is the InChIKey of N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine?
The InChIKey is KYPWYVOLDDZESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2.2C4H9.In/c1-4-14-10-12-8-6-7-9-13(12,3)11-15-5-2;2*1-3-4-2;/h12,14-15H,3-11H2,1-2H3;2*1,3-4H2,2H3;.
What are the key properties of N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine?
N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine has a molecular weight of 440.42 g/mol, XLogP of 5.48, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dibutylindiganylmethyl)-2-(ethylaminomethyl)cyclohexyl]methyl]ethanamine is sourced from PubChem (CID 19904920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).