(3,3-dimethyloxan-4-yl)methanamine;hydrochloride

C8H18ClNO — CID 138037954

IUPAC(3,3-dimethyloxan-4-yl)methanamine;hydrochloride
SMILESCC1(C)COCCC1CN.Cl
InChIInChI=1S/C8H17NO.ClH/c1-8(2)6-10-4-3-7(8)5-9;/h7H,3-6,9H2,1-2H3;1H
InChIKeyAUBUUJOBQVWQFO-UHFFFAOYSA-N
MW179.69 g/mol
LogP1.43
Rot. Bonds1

About (3,3-dimethyloxan-4-yl)methanamine;hydrochloride

(3,3-dimethyloxan-4-yl)methanamine;hydrochloride (PubChem CID 138037954) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is (3,3-dimethyloxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(3,3-dimethyloxan-4-yl)methanamine;hydrochloride
PubChem CID138037954
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC Name(3,3-dimethyloxan-4-yl)methanamine;hydrochloride
SMILESCC1(C)COCCC1CN.Cl
InChIInChI=1S/C8H17NO.ClH/c1-8(2)6-10-4-3-7(8)5-9;/h7H,3-6,9H2,1-2H3;1H
InChIKeyAUBUUJOBQVWQFO-UHFFFAOYSA-N
XLogP1.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyloxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (3,3-dimethyloxan-4-yl)methanamine;hydrochloride (CID 138037954) is (3,3-dimethyloxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (3,3-dimethyloxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (3,3-dimethyloxan-4-yl)methanamine;hydrochloride is CC1(C)COCCC1CN.Cl.
What is the InChIKey of (3,3-dimethyloxan-4-yl)methanamine;hydrochloride?
The InChIKey is AUBUUJOBQVWQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.ClH/c1-8(2)6-10-4-3-7(8)5-9;/h7H,3-6,9H2,1-2H3;1H.
What are the key properties of (3,3-dimethyloxan-4-yl)methanamine;hydrochloride?
(3,3-dimethyloxan-4-yl)methanamine;hydrochloride has a molecular weight of 179.69 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyloxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 138037954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).