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

C15H28N2O — CID 164861324

IUPACN'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine
SMILESCCN(CCCCNC)CC1=C(OC)CCC=C1
InChIInChI=1S/C15H28N2O/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
InChIKeyRELBNDKYEZNLJI-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.56
Rot. Bonds9

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

N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine (PubChem CID 164861324) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine
PubChem CID164861324
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC NameN'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine
SMILESCCN(CCCCNC)CC1=C(OC)CCC=C1
InChIInChI=1S/C15H28N2O/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
InChIKeyRELBNDKYEZNLJI-UHFFFAOYSA-N
XLogP2.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.56
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 with MolForge

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Related Compounds

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4,5-bis[(E)-2-methoxyethenyl]-1,2,3,6-tetrahydropyridine
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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
1-[(E,2E)-2-ethylidene-4-methoxypent-3-enyl]piperazine
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(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine
CID 134268221
4,5-bis[(E)-2-methoxyethenyl]-1,2,3,6-tetrahydropyridine;ethane
CID 141975567
2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
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ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine
CID 142929004
1-(2-methoxycyclohexa-1,5-dien-1-yl)-N,N-dimethylmethanamine
CID 143205447
3-N-[(E)-4-ethoxy-2-methylidenepent-3-enyl]-1-N-ethyl-3-N-methylbutane-1,3-diamine
CID 143375655

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?
The IUPAC name of N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine (CID 164861324) is N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine is CCN(CCCCNC)CC1=C(OC)CCC=C1.
What is the InChIKey of N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine?
The InChIKey is RELBNDKYEZNLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/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.
What are the key properties of N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine?
N'-ethyl-N'-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methylbutane-1,4-diamine has a molecular weight of 252.40 g/mol, XLogP of 2.56, 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 is sourced from PubChem (CID 164861324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).