N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine

C22H43NO — CID 4911193

IUPACN-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine
SMILESCC(C)CCC(CCNC1CCC(C)CC1)C1CCOC(C)(C)C1
InChIInChI=1S/C22H43NO/c1-17(2)6-9-19(20-13-15-24-22(4,5)16-20)12-14-23-21-10-7-18(3)8-11-21/h17-21,23H,6-16H2,1-5H3
InChIKeyCXPICRZSLAMVRH-UHFFFAOYSA-N
MW337.59 g/mol
LogP5.80
Rot. Bonds8

About N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine

N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine (PubChem CID 4911193) has the molecular formula C22H43NO and a molecular weight of 337.59 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine
PubChem CID4911193
Molecular FormulaC22H43NO
Molecular Weight337.59 g/mol
Exact Mass337.33
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine
SMILESCC(C)CCC(CCNC1CCC(C)CC1)C1CCOC(C)(C)C1
InChIInChI=1S/C22H43NO/c1-17(2)6-9-19(20-13-15-24-22(4,5)16-20)12-14-23-21-10-7-18(3)8-11-21/h17-21,23H,6-16H2,1-5H3
InChIKeyCXPICRZSLAMVRH-UHFFFAOYSA-N
XLogP5.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine (CID 4911193) is N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine is CC(C)CCC(CCNC1CCC(C)CC1)C1CCOC(C)(C)C1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine?
The InChIKey is CXPICRZSLAMVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO/c1-17(2)6-9-19(20-13-15-24-22(4,5)16-20)12-14-23-21-10-7-18(3)8-11-21/h17-21,23H,6-16H2,1-5H3.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine?
N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine has a molecular weight of 337.59 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 4911193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).