N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen

C17H38N2O — CID 165142369

IUPACN'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen
SMILESC.C.CCN(CCCCNC)CC1=C(OC)CCC=C1.[H][H]
InChIInChI=1S/C15H28N2O.2CH4.H2/c1-4-17(12-8-7-11-16-2)13-14-9-5-6-10-15(14)18-3;;;/h5,9,16H,4,6-8,10-13H2,1-3H3;2*1H4;1H
InChIKeyMCHBROBFUZPMFM-UHFFFAOYSA-N
MW286.50 g/mol
LogP4.08
Rot. Bonds9

About N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen

N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen (PubChem CID 165142369) has the molecular formula C17H38N2O and a molecular weight of 286.50 g/mol. Its IUPAC name is N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen.

Molecular Properties

Compound NameN'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen
PubChem CID165142369
Molecular FormulaC17H38N2O
Molecular Weight286.50 g/mol
Exact Mass286.30
IUPAC NameN'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen
SMILESC.C.CCN(CCCCNC)CC1=C(OC)CCC=C1.[H][H]
InChIInChI=1S/C15H28N2O.2CH4.H2/c1-4-17(12-8-7-11-16-2)13-14-9-5-6-10-15(14)18-3;;;/h5,9,16H,4,6-8,10-13H2,1-3H3;2*1H4;1H
InChIKeyMCHBROBFUZPMFM-UHFFFAOYSA-N
XLogP4.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen with MolForge

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Related Compounds

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CID 91693893
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1-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89688710
1-Methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 91452755
ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine
CID 142929004
4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene
CID 143182423
ethane;(E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine;molecular hydrogen
CID 143806682
2-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 144387401
ethane;ethene;1-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylmethanamine
CID 144547153
N-[(2-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-methylpropan-2-amine
CID 146554140
(3Z,5E,6Z)-5-ethylidene-7-methoxy-N-methyl-9-methylidene-3-prop-1-en-2-ylundeca-3,6,10-trien-1-amine
CID 155746533
4-ethenyl-5-[(E)-2-ethoxyprop-1-enyl]-1,2,3,6-tetrahydropyridine
CID 156339978

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen?
The IUPAC name of N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen (CID 165142369) is N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen.
What is the SMILES notation for N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen?
The canonical SMILES for N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen is C.C.CCN(CCCCNC)CC1=C(OC)CCC=C1.[H][H].
What is the InChIKey of N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen?
The InChIKey is MCHBROBFUZPMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O.2CH4.H2/c1-4-17(12-8-7-11-16-2)13-14-9-5-6-10-15(14)18-3;;;/h5,9,16H,4,6-8,10-13H2,1-3H3;2*1H4;1H.
What are the key properties of N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen?
N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen has a molecular weight of 286.50 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine;methane;molecular hydrogen is sourced from PubChem (CID 165142369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).