N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine

C25H48N4O — CID 142389273

IUPACN'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCNC.CC.CNCCN(C)C1=CC=CCC1
InChIInChI=1S/C13H24N2O.C10H18N2.C2H6/c1-5-6-8-13(2)16-12-7-10-15(4)11-9-14-3;1-11-8-9-12(2)10-6-4-3-5-7-10;1-2/h5-6,8,14H,1-2,7,9-12H2,3-4H3;3-4,6,11H,5,7-9H2,1-2H3;1-2H3/b8-6-;;
InChIKeyRLGINHFIRFTNBG-OTDBEEGXSA-N
MW420.69 g/mol
LogP4.20
Rot. Bonds14

About N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine

N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 142389273) has the molecular formula C25H48N4O and a molecular weight of 420.69 g/mol. Its IUPAC name is N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID142389273
Molecular FormulaC25H48N4O
Molecular Weight420.69 g/mol
Exact Mass420.38
IUPAC NameN'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCNC.CC.CNCCN(C)C1=CC=CCC1
InChIInChI=1S/C13H24N2O.C10H18N2.C2H6/c1-5-6-8-13(2)16-12-7-10-15(4)11-9-14-3;1-11-8-9-12(2)10-6-4-3-5-7-10;1-2/h5-6,8,14H,1-2,7,9-12H2,3-4H3;3-4,6,11H,5,7-9H2,1-2H3;1-2H3/b8-6-;;
InChIKeyRLGINHFIRFTNBG-OTDBEEGXSA-N
XLogP4.20
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2-Ethoxycyclohexa-1,3-dien-1-yl)piperazine
CID 70790710
N-ethyl-N'-methyl-N'-(5-prop-1-en-2-yloxycyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 129045993
N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 130281454
N,N'-diethyl-N'-[3-[(2Z,4Z)-octa-2,4-dienoxy]propyl]ethane-1,2-diamine
CID 134322296
N'-cyclohexa-1,3-dien-1-yl-N,N,N'-trimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine
CID 142409694
4-N-[3-[2-(dimethylamino)ethyl-methylamino]butyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 144365882
(2Z,4E)-5-N-[3-[2-(dimethylamino)ethyl-methylamino]butyl]-3-methoxy-2-N,5-N-dimethylhepta-2,4-diene-2,5-diamine
CID 144365889
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 144631176
4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N,4-N-dimethylcyclohexa-1,3-diene-1,4-diamine
CID 144692979
N'-(3-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 145360702

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine (CID 142389273) is N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine is C=C/C=C\C(=C)OCCCN(C)CCNC.CC.CNCCN(C)C1=CC=CCC1.
What is the InChIKey of N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is RLGINHFIRFTNBG-OTDBEEGXSA-N. The full InChI is InChI=1S/C13H24N2O.C10H18N2.C2H6/c1-5-6-8-13(2)16-12-7-10-15(4)11-9-14-3;1-11-8-9-12(2)10-6-4-3-5-7-10;1-2/h5-6,8,14H,1-2,7,9-12H2,3-4H3;3-4,6,11H,5,7-9H2,1-2H3;1-2H3/b8-6-;;.
What are the key properties of N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine?
N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 420.69 g/mol, XLogP of 4.20, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 142389273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).