4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide

C13H26N2O3 — CID 107865545

IUPAC4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide
SMILESCCC(CO)(CO)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C13H26N2O3/c1-2-13(8-16,9-17)15-12(18)11-5-3-10(7-14)4-6-11/h10-11,16-17H,2-9,14H2,1H3,(H,15,18)
InChIKeyPWRUFRWNRJFISW-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.00
Rot. Bonds6

About 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide (PubChem CID 107865545) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide
PubChem CID107865545
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide
SMILESCCC(CO)(CO)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C13H26N2O3/c1-2-13(8-16,9-17)15-12(18)11-5-3-10(7-14)4-6-11/h10-11,16-17H,2-9,14H2,1H3,(H,15,18)
InChIKeyPWRUFRWNRJFISW-UHFFFAOYSA-N
XLogP0.00
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide (CID 107865545) is 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide is CCC(CO)(CO)NC(=O)C1CCC(CN)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is PWRUFRWNRJFISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-2-13(8-16,9-17)15-12(18)11-5-3-10(7-14)4-6-11/h10-11,16-17H,2-9,14H2,1H3,(H,15,18).
What are the key properties of 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 258.36 g/mol, XLogP of 0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 107865545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).