1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine

C13H20N2 — CID 70498738

IUPAC1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine
SMILESC=Cc1ccccc1CNC(N)CCC
InChIInChI=1S/C13H20N2/c1-3-7-13(14)15-10-12-9-6-5-8-11(12)4-2/h4-6,8-9,13,15H,2-3,7,10,14H2,1H3
InChIKeyMGAXCUOMEAGHQW-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.50
Rot. Bonds6

About 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine

1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine (PubChem CID 70498738) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine
PubChem CID70498738
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine
SMILESC=Cc1ccccc1CNC(N)CCC
InChIInChI=1S/C13H20N2/c1-3-7-13(14)15-10-12-9-6-5-8-11(12)4-2/h4-6,8-9,13,15H,2-3,7,10,14H2,1H3
InChIKeyMGAXCUOMEAGHQW-UHFFFAOYSA-N
XLogP2.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N'-[(2-ethenylphenyl)methyl]-1-N-methylethane-1,1-diamine
CID 134263971
N-[(2-ethenylphenyl)methyl]aniline
CID 68786307
N-[(2-ethenylphenyl)methyl]dodecan-1-amine
CID 19833787
1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340
1-ethenyl-2-(2-ethylbutyl)benzene
CID 22475782
1-ethenyl-2-pentylbenzene
CID 22171756
1-[(2-ethenylphenyl)methylamino]ethyl 2-methylprop-2-enoate
CID 88633921
3-N-[(2-ethenylphenyl)methyl]-2-(trimethoxysilylmethyl)butane-1,3-diamine;hydron;chloride
CID 19911230
1-ethenyl-2-(1-fluorobutyl)benzene
CID 69254975
1-(2-ethenylphenyl)propan-1-amine
CID 55283392
1-ethenyl-2-ethylbenzene;methyl 2-methylprop-2-enoate
CID 174879691
2-[(2-ethenylphenyl)methyl]-1-ethyl-1-(3-trimethoxysilylpropyl)hydrazine
CID 21400032

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine?
The IUPAC name of 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine (CID 70498738) is 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine.
What is the SMILES notation for 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine?
The canonical SMILES for 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine is C=Cc1ccccc1CNC(N)CCC.
What is the InChIKey of 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine?
The InChIKey is MGAXCUOMEAGHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-3-7-13(14)15-10-12-9-6-5-8-11(12)4-2/h4-6,8-9,13,15H,2-3,7,10,14H2,1H3.
What are the key properties of 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine?
1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine has a molecular weight of 204.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2-ethenylphenyl)methyl]butane-1,1-diamine is sourced from PubChem (CID 70498738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).