3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol

C15H31NO2 — CID 103377317

IUPAC3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol
SMILESCCC(C)(C)C1CCC(CN)(OCCCO)CC1
InChIInChI=1S/C15H31NO2/c1-4-14(2,3)13-6-8-15(12-16,9-7-13)18-11-5-10-17/h13,17H,4-12,16H2,1-3H3
InChIKeyJXGKXYFZGMCDSG-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.71
Rot. Bonds7

About 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol

3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol (PubChem CID 103377317) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol
PubChem CID103377317
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol
SMILESCCC(C)(C)C1CCC(CN)(OCCCO)CC1
InChIInChI=1S/C15H31NO2/c1-4-14(2,3)13-6-8-15(12-16,9-7-13)18-11-5-10-17/h13,17H,4-12,16H2,1-3H3
InChIKeyJXGKXYFZGMCDSG-UHFFFAOYSA-N
XLogP2.71
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol?
The IUPAC name of 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol (CID 103377317) is 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol.
What is the SMILES notation for 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol?
The canonical SMILES for 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol is CCC(C)(C)C1CCC(CN)(OCCCO)CC1.
What is the InChIKey of 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol?
The InChIKey is JXGKXYFZGMCDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-4-14(2,3)13-6-8-15(12-16,9-7-13)18-11-5-10-17/h13,17H,4-12,16H2,1-3H3.
What are the key properties of 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol?
3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol has a molecular weight of 257.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]oxypropan-1-ol is sourced from PubChem (CID 103377317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).