(E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine

C14H20N4 — CID 166113849

IUPAC(E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine
SMILESCNC(/C=N/C(c1ccccc1)C1CNC1)=C/N
InChIInChI=1S/C14H20N4/c1-16-13(7-15)10-18-14(12-8-17-9-12)11-5-3-2-4-6-11/h2-7,10,12,14,16-17H,8-9,15H2,1H3/b13-7+,18-10+
InChIKeyDLAWSMUZXBFSGW-OCQCSWJYSA-N
MW244.34 g/mol
LogP1.04
Rot. Bonds5

About (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine

(E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine (PubChem CID 166113849) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine
PubChem CID166113849
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name(E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine
SMILESCNC(/C=N/C(c1ccccc1)C1CNC1)=C/N
InChIInChI=1S/C14H20N4/c1-16-13(7-15)10-18-14(12-8-17-9-12)11-5-3-2-4-6-11/h2-7,10,12,14,16-17H,8-9,15H2,1H3/b13-7+,18-10+
InChIKeyDLAWSMUZXBFSGW-OCQCSWJYSA-N
XLogP1.04
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine?
The IUPAC name of (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine (CID 166113849) is (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine?
The canonical SMILES for (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine is CNC(/C=N/C(c1ccccc1)C1CNC1)=C/N.
What is the InChIKey of (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine?
The InChIKey is DLAWSMUZXBFSGW-OCQCSWJYSA-N. The full InChI is InChI=1S/C14H20N4/c1-16-13(7-15)10-18-14(12-8-17-9-12)11-5-3-2-4-6-11/h2-7,10,12,14,16-17H,8-9,15H2,1H3/b13-7+,18-10+.
What are the key properties of (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine?
(E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine has a molecular weight of 244.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[azetidin-3-yl(phenyl)methyl]imino-2-N-methylprop-1-ene-1,2-diamine is sourced from PubChem (CID 166113849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).