1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol

C14H29NO3 — CID 79123998

IUPAC1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol
SMILESCOC(OC)C(O)C1(CN)CCC(C(C)C)CC1
InChIInChI=1S/C14H29NO3/c1-10(2)11-5-7-14(9-15,8-6-11)12(16)13(17-3)18-4/h10-13,16H,5-9,15H2,1-4H3
InChIKeyVLTCTPDXXMYPIX-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.76
Rot. Bonds6

About 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol

1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol (PubChem CID 79123998) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol
PubChem CID79123998
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol
SMILESCOC(OC)C(O)C1(CN)CCC(C(C)C)CC1
InChIInChI=1S/C14H29NO3/c1-10(2)11-5-7-14(9-15,8-6-11)12(16)13(17-3)18-4/h10-13,16H,5-9,15H2,1-4H3
InChIKeyVLTCTPDXXMYPIX-UHFFFAOYSA-N
XLogP1.76
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol?
The IUPAC name of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol (CID 79123998) is 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol?
The canonical SMILES for 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol is COC(OC)C(O)C1(CN)CCC(C(C)C)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol?
The InChIKey is VLTCTPDXXMYPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-10(2)11-5-7-14(9-15,8-6-11)12(16)13(17-3)18-4/h10-13,16H,5-9,15H2,1-4H3.
What are the key properties of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol?
1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol has a molecular weight of 259.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2,2-dimethoxyethanol is sourced from PubChem (CID 79123998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).