(1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine

C8H16N4 — CID 135208513

IUPAC(1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine
SMILESC=CNCN(C)/C=C(/N)C(=C)N
InChIInChI=1S/C8H16N4/c1-4-11-6-12(3)5-8(10)7(2)9/h4-5,11H,1-2,6,9-10H2,3H3/b8-5+
InChIKeyYFRTVZLKDAPNQZ-VMPITWQZSA-N
MW168.24 g/mol
LogP-0.12
Rot. Bonds5

About (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine

(1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine (PubChem CID 135208513) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine.

Molecular Properties

Compound Name(1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine
PubChem CID135208513
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name(1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine
SMILESC=CNCN(C)/C=C(/N)C(=C)N
InChIInChI=1S/C8H16N4/c1-4-11-6-12(3)5-8(10)7(2)9/h4-5,11H,1-2,6,9-10H2,3H3/b8-5+
InChIKeyYFRTVZLKDAPNQZ-VMPITWQZSA-N
XLogP-0.12
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine?
The IUPAC name of (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine (CID 135208513) is (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine.
What is the SMILES notation for (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine?
The canonical SMILES for (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine is C=CNCN(C)/C=C(/N)C(=C)N.
What is the InChIKey of (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine?
The InChIKey is YFRTVZLKDAPNQZ-VMPITWQZSA-N. The full InChI is InChI=1S/C8H16N4/c1-4-11-6-12(3)5-8(10)7(2)9/h4-5,11H,1-2,6,9-10H2,3H3/b8-5+.
What are the key properties of (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine?
(1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine has a molecular weight of 168.24 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-N-[(ethenylamino)methyl]-1-N-methylbuta-1,3-diene-1,2,3-triamine is sourced from PubChem (CID 135208513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).