ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine

C17H31N3O — CID 145496910

IUPACethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine
SMILESC=C(NC)NC1=CCCC(OCCN2CCCC2)=C1.CC
InChIInChI=1S/C15H25N3O.C2H6/c1-13(16-2)17-14-6-5-7-15(12-14)19-11-10-18-8-3-4-9-18;1-2/h6,12,16-17H,1,3-5,7-11H2,2H3;1-2H3
InChIKeyCQNDHYPRCNBSGW-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.97
Rot. Bonds7

About ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine

ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine (PubChem CID 145496910) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine.

Molecular Properties

Compound Nameethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine
PubChem CID145496910
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Nameethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine
SMILESC=C(NC)NC1=CCCC(OCCN2CCCC2)=C1.CC
InChIInChI=1S/C15H25N3O.C2H6/c1-13(16-2)17-14-6-5-7-15(12-14)19-11-10-18-8-3-4-9-18;1-2/h6,12,16-17H,1,3-5,7-11H2,2H3;1-2H3
InChIKeyCQNDHYPRCNBSGW-UHFFFAOYSA-N
XLogP2.97
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine?
The IUPAC name of ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine (CID 145496910) is ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine.
What is the SMILES notation for ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine?
The canonical SMILES for ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine is C=C(NC)NC1=CCCC(OCCN2CCCC2)=C1.CC.
What is the InChIKey of ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine?
The InChIKey is CQNDHYPRCNBSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.C2H6/c1-13(16-2)17-14-6-5-7-15(12-14)19-11-10-18-8-3-4-9-18;1-2/h6,12,16-17H,1,3-5,7-11H2,2H3;1-2H3.
What are the key properties of ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine?
ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine has a molecular weight of 293.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine is sourced from PubChem (CID 145496910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).