(4,4-dimethoxycyclohexyl)methanamine

C9H19NO2 — CID 83695645

IUPAC(4,4-dimethoxycyclohexyl)methanamine
SMILESCOC1(OC)CCC(CN)CC1
InChIInChI=1S/C9H19NO2/c1-11-9(12-2)5-3-8(7-10)4-6-9/h8H,3-7,10H2,1-2H3
InChIKeyMKHHTAVSTSBONS-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.12
Rot. Bonds3

About (4,4-dimethoxycyclohexyl)methanamine

(4,4-dimethoxycyclohexyl)methanamine (PubChem CID 83695645) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (4,4-dimethoxycyclohexyl)methanamine.

Molecular Properties

Compound Name(4,4-dimethoxycyclohexyl)methanamine
PubChem CID83695645
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(4,4-dimethoxycyclohexyl)methanamine
SMILESCOC1(OC)CCC(CN)CC1
InChIInChI=1S/C9H19NO2/c1-11-9(12-2)5-3-8(7-10)4-6-9/h8H,3-7,10H2,1-2H3
InChIKeyMKHHTAVSTSBONS-UHFFFAOYSA-N
XLogP1.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4,4-dimethoxycyclohexyl)methanamine?
The IUPAC name of (4,4-dimethoxycyclohexyl)methanamine (CID 83695645) is (4,4-dimethoxycyclohexyl)methanamine.
What is the SMILES notation for (4,4-dimethoxycyclohexyl)methanamine?
The canonical SMILES for (4,4-dimethoxycyclohexyl)methanamine is COC1(OC)CCC(CN)CC1.
What is the InChIKey of (4,4-dimethoxycyclohexyl)methanamine?
The InChIKey is MKHHTAVSTSBONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-11-9(12-2)5-3-8(7-10)4-6-9/h8H,3-7,10H2,1-2H3.
What are the key properties of (4,4-dimethoxycyclohexyl)methanamine?
(4,4-dimethoxycyclohexyl)methanamine has a molecular weight of 173.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethoxycyclohexyl)methanamine is sourced from PubChem (CID 83695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).