3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine

C17H27NO — CID 130373341

IUPAC3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine
SMILESNCCCC1=CC(OCC2CCCCC2)=CC=CC1
InChIInChI=1S/C17H27NO/c18-12-6-10-15-7-4-5-11-17(13-15)19-14-16-8-2-1-3-9-16/h4-5,11,13,16H,1-3,6-10,12,14,18H2
InChIKeyMJSVOIWHLFNYLQ-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.09
Rot. Bonds6

About 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine

3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine (PubChem CID 130373341) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine
PubChem CID130373341
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine
SMILESNCCCC1=CC(OCC2CCCCC2)=CC=CC1
InChIInChI=1S/C17H27NO/c18-12-6-10-15-7-4-5-11-17(13-15)19-14-16-8-2-1-3-9-16/h4-5,11,13,16H,1-3,6-10,12,14,18H2
InChIKeyMJSVOIWHLFNYLQ-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine?
The IUPAC name of 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine (CID 130373341) is 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine is NCCCC1=CC(OCC2CCCCC2)=CC=CC1.
What is the InChIKey of 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine?
The InChIKey is MJSVOIWHLFNYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c18-12-6-10-15-7-4-5-11-17(13-15)19-14-16-8-2-1-3-9-16/h4-5,11,13,16H,1-3,6-10,12,14,18H2.
What are the key properties of 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine?
3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine is sourced from PubChem (CID 130373341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).