N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine

C13H20N2O — CID 77110782

IUPACN'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine
SMILESCOc1cccc(CN(C)CC=CCN)c1
InChIInChI=1S/C13H20N2O/c1-15(9-4-3-8-14)11-12-6-5-7-13(10-12)16-2/h3-7,10H,8-9,11,14H2,1-2H3
InChIKeySGNBKQUTQXAVKZ-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.64
Rot. Bonds6

About N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine

N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine (PubChem CID 77110782) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine
PubChem CID77110782
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC NameN'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine
SMILESCOc1cccc(CN(C)CC=CCN)c1
InChIInChI=1S/C13H20N2O/c1-15(9-4-3-8-14)11-12-6-5-7-13(10-12)16-2/h3-7,10H,8-9,11,14H2,1-2H3
InChIKeySGNBKQUTQXAVKZ-UHFFFAOYSA-N
XLogP1.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
N'-methyl-N'-(pyridin-3-ylmethyl)but-2-ene-1,4-diamine
CID 77110305
2,2-diethyl-N'-[(3-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 55055981
[5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-1,2-oxazol-3-yl]methanamine
CID 62412644
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylaniline
CID 61418042
[4-fluoro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769897
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
2-N-[(3-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 61420082
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
N'-[(3-methoxyphenyl)methyl]-N',2,2-trimethylpentane-1,5-diamine
CID 65253981
(2S)-3-cyclopropyl-1-N-[(3-methoxyphenyl)methyl]-1-N-methylpropane-1,2-diamine
CID 112736512

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine?
The IUPAC name of N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine (CID 77110782) is N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine.
What is the SMILES notation for N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine?
The canonical SMILES for N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine is COc1cccc(CN(C)CC=CCN)c1.
What is the InChIKey of N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine?
The InChIKey is SGNBKQUTQXAVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-15(9-4-3-8-14)11-12-6-5-7-13(10-12)16-2/h3-7,10H,8-9,11,14H2,1-2H3.
What are the key properties of N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine?
N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine has a molecular weight of 220.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine is sourced from PubChem (CID 77110782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).