3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine

C19H35NO — CID 163441552

IUPAC3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine
SMILESCCCC(CCC)CCOC1=CCC(C)C(CCCN)=C1
InChIInChI=1S/C19H35NO/c1-4-7-17(8-5-2)12-14-21-19-11-10-16(3)18(15-19)9-6-13-20/h11,15-17H,4-10,12-14,20H2,1-3H3
InChIKeyAYZAOKBCBSHFBE-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.20
Rot. Bonds11

About 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine

3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine (PubChem CID 163441552) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine
PubChem CID163441552
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine
SMILESCCCC(CCC)CCOC1=CCC(C)C(CCCN)=C1
InChIInChI=1S/C19H35NO/c1-4-7-17(8-5-2)12-14-21-19-11-10-16(3)18(15-19)9-6-13-20/h11,15-17H,4-10,12-14,20H2,1-3H3
InChIKeyAYZAOKBCBSHFBE-UHFFFAOYSA-N
XLogP5.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine?
The IUPAC name of 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine (CID 163441552) is 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine?
The canonical SMILES for 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine is CCCC(CCC)CCOC1=CCC(C)C(CCCN)=C1.
What is the InChIKey of 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine?
The InChIKey is AYZAOKBCBSHFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-4-7-17(8-5-2)12-14-21-19-11-10-16(3)18(15-19)9-6-13-20/h11,15-17H,4-10,12-14,20H2,1-3H3.
What are the key properties of 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine?
3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine has a molecular weight of 293.50 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine is sourced from PubChem (CID 163441552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).