(E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride

C8H14ClN3 — CID 161213899

IUPAC(E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride
SMILESCC/C=C(\N)N=C(Cl)/C=C(\C)N
InChIInChI=1S/C8H14ClN3/c1-3-4-8(11)12-7(9)5-6(2)10/h4-5H,3,10-11H2,1-2H3/b6-5+,8-4+,12-7?
InChIKeyUWPHFHZGFVMYHY-WPYLVTRFSA-N
MW187.67 g/mol
LogP1.70
Rot. Bonds3

About (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride

(E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride (PubChem CID 161213899) has the molecular formula C8H14ClN3 and a molecular weight of 187.67 g/mol. Its IUPAC name is (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride
PubChem CID161213899
Molecular FormulaC8H14ClN3
Molecular Weight187.67 g/mol
Exact Mass187.09
IUPAC Name(E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride
SMILESCC/C=C(\N)N=C(Cl)/C=C(\C)N
InChIInChI=1S/C8H14ClN3/c1-3-4-8(11)12-7(9)5-6(2)10/h4-5H,3,10-11H2,1-2H3/b6-5+,8-4+,12-7?
InChIKeyUWPHFHZGFVMYHY-WPYLVTRFSA-N
XLogP1.70
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanamine;(Z)-pent-2-en-2-amine
CID 145487101
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(E)-N-(diaminomethylidene)-2-methylpent-2-enamide
CID 90783206
(3Z)-penta-1,3-diene-2,4-diamine;propane
CID 144731148
(Z)-2-(1-aminoethylideneamino)pent-2-enoic acid
CID 139576680
(2E,4E)-4-chloro-5-(methylideneamino)penta-2,4-dien-2-amine
CID 138700894
(2E,4Z)-3-chloro-4-methylhepta-2,4-diene
CID 134365693
(3E)-2-methylhexa-1,3-dien-3-amine
CID 130242711
(Z)-1-chloro-1-ethoxybut-1-ene
CID 173135541
2-methylpent-2-enamide
CID 66895957
(Z)-hex-3-en-3-amine
CID 18331654

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride?
The IUPAC name of (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride (CID 161213899) is (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride?
The canonical SMILES for (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride is CC/C=C(\N)N=C(Cl)/C=C(\C)N.
What is the InChIKey of (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride?
The InChIKey is UWPHFHZGFVMYHY-WPYLVTRFSA-N. The full InChI is InChI=1S/C8H14ClN3/c1-3-4-8(11)12-7(9)5-6(2)10/h4-5H,3,10-11H2,1-2H3/b6-5+,8-4+,12-7?.
What are the key properties of (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride?
(E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride has a molecular weight of 187.67 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride is sourced from PubChem (CID 161213899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).