[4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate

C19H39NO2 — CID 123349001

IUPAC[4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(CC)(CN)CC(C)(C)OC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C19H39NO2/c1-9-18(8,12-15(4)5)16(21)22-17(6,7)13-19(10-2,11-3)14-20/h15H,9-14,20H2,1-8H3
InChIKeyUPXLAVCTVPCUSE-UHFFFAOYSA-N
MW313.53 g/mol
LogP4.93
Rot. Bonds10

About [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate

[4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate (PubChem CID 123349001) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate
PubChem CID123349001
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name[4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(CC)(CN)CC(C)(C)OC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C19H39NO2/c1-9-18(8,12-15(4)5)16(21)22-17(6,7)13-19(10-2,11-3)14-20/h15H,9-14,20H2,1-8H3
InChIKeyUPXLAVCTVPCUSE-UHFFFAOYSA-N
XLogP4.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate (CID 123349001) is [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate is CCC(CC)(CN)CC(C)(C)OC(=O)C(C)(CC)CC(C)C.
What is the InChIKey of [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is UPXLAVCTVPCUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-9-18(8,12-15(4)5)16(21)22-17(6,7)13-19(10-2,11-3)14-20/h15H,9-14,20H2,1-8H3.
What are the key properties of [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate?
[4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 313.53 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 123349001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).