(Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine

C5H12ClN3 — CID 170098899

IUPAC(Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine
SMILESCC(Cl)/C(N)=C/N(C)N
InChIInChI=1S/C5H12ClN3/c1-4(6)5(7)3-9(2)8/h3-4H,7-8H2,1-2H3/b5-3-
InChIKeyDGWBKKUXEUHTHI-HYXAFXHYSA-N
MW149.62 g/mol
LogP0.22
Rot. Bonds2

About (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine

(Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine (PubChem CID 170098899) has the molecular formula C5H12ClN3 and a molecular weight of 149.62 g/mol. Its IUPAC name is (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine
PubChem CID170098899
Molecular FormulaC5H12ClN3
Molecular Weight149.62 g/mol
Exact Mass149.07
IUPAC Name(Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine
SMILESCC(Cl)/C(N)=C/N(C)N
InChIInChI=1S/C5H12ClN3/c1-4(6)5(7)3-9(2)8/h3-4H,7-8H2,1-2H3/b5-3-
InChIKeyDGWBKKUXEUHTHI-HYXAFXHYSA-N
XLogP0.22
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine?
The IUPAC name of (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine (CID 170098899) is (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine.
What is the SMILES notation for (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine?
The canonical SMILES for (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine is CC(Cl)/C(N)=C/N(C)N.
What is the InChIKey of (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine?
The InChIKey is DGWBKKUXEUHTHI-HYXAFXHYSA-N. The full InChI is InChI=1S/C5H12ClN3/c1-4(6)5(7)3-9(2)8/h3-4H,7-8H2,1-2H3/b5-3-.
What are the key properties of (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine?
(Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine has a molecular weight of 149.62 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine is sourced from PubChem (CID 170098899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).